N-[(3Z)-9-methyl-1-oxo-3-decen-1-yl]-L-alpha-aspartyl-(2S,3R)-2,3-diaminobutanoyl-(2R)-2-piperidinecarbonyl-(3S)-3-methyl-L-alpha-aspartyl-L-alpha-aspartylglycyl-L-alpha-aspartylglycyl-(2R,3R)-2,3-diaminobutanoyl-L-valyl-L-proline(11-->2)-lactam
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기본 정보
- CAS
1562369-96-3- 표준 SMILES
CC(C)CCCC/C=C\CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)NC([C@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C- InChIKey
RWKODFJGLUVNKT-IJVAMUGQSA-N- 분자식
- C56H87N13O20
- 평균 분자량
- 1,262.4 g/mol
- 단동위원소 질량
- 1,261.61903222
이름 및 식별자
- 우선 이름
- N-[(3Z)-9-methyl-1-oxo-3-decen-1-yl]-L-alpha-aspartyl-(2S,3R)-2,3-diaminobutanoyl-(2R)-2-piperidinecarbonyl-(3S)-3-methyl-L-alpha-aspartyl-L-alpha-aspartylglycyl-L-alpha-aspartylglycyl-(2R,3R)-2,3-diaminobutanoyl-L-valyl-L-proline(11-->2)-lactam
- IUPAC
- (3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-9-methyldec-3-enoyl]amino]-4-oxobutanoic acid
- 영어명
- Aspartocin D
- 분자식
- C56H87N13O20
- 분자량
- 1262.36508
이름 및 동의어
1562369-96-3N-[(3Z)-9-methyl-1-oxo-3-decen-1-yl]-L-alpha-aspartyl-(2S,3R)-2,3-diaminobutanoyl-(2R)-2-piperidinecarbonyl-(3S)-3-methyl-L-alpha-aspartyl-L-alpha-aspartylglycyl-L-alpha-aspartylglycyl-(2R,3R)-2,3-diaminobutanoyl-L-valyl-L-proline(11-->2)-lactam(3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,34R)-16-[(1R)-1-Aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-9-methyldec-3-enoyl]amino]-4-oxobutanoic acidPD064020Aspartocin DL-Proline, N-[(3Z)-9-methyl-1-oxo-3-decen-1-yl]-L-α-aspartyl-(2S,3R)-2,3-diaminobutanoyl-(2R)-2-piperidinecarbonyl-(3S)-3-methyl-L-α-aspartyl-L-α-aspartylglycyl-L-α-aspartylglycyl-(2R,3R)-2,3-diaminobutanoyl-L-valyl-, (11→2)-lactam
데이터베이스 식별자
- CAS
1562369-96-3- PubChem CID
- 137700102
물성
구조 계산 물성보충 중
- XLogP
- -4
- 극성 표면적
- 507 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 89
- 형식 전하
- 0
- 복잡도
- 2,670
물리화학적 성질
- 끓는 점
- 1699 · 1699.0±65.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 4 · 4.00±0.10(Predicted)
화학 및 산업
응용 분야
용도Aspartocin D is a minor analogue of the amphomycin complex, a family of lipopeptide antibiotics produced by Streptomyces canus, isolated and reported by researchers at Fujian Institute of Microbiology in China in 2014. Aspartocin D is active against Gram positive bacteria and is presumed to act by inhibiting bacterial cell wall peptidoglycan synthesis, however its bioprofile and potential utility has not been extensively investigated.
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