기본 정보
- CAS
151308-48-4- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC- InChIKey
ANPDUOIMKGXBLS-SWPHDRPBSA-N- 분자식
- C117H150N28O27
- 평균 분자량
- 2,380.6 g/mol
- 단동위원소 질량
- 2,379.1225216
이름 및 식별자
- 우선 이름
- N(1)Gly-Asn-Trp-His-Gly-Thr-Ala-Pro-Asp(1)-Trp-Val-Tyr-Phe-Ala-His-Leu-Asp-Ile-Ile-Trp-OH
- IUPAC
- (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,12S,15S,18S,25S,28S)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
- 영어명
- CYCLO(-GLY-ASN-TRP-HIS-GLY-THR-ALA-PRO-ASP)-TRP-VAL-TYR-PHE-ALA-HIS-LEU-ASP-ILE-ILE-TRP-OH
- 분자식
- C117H150N28O27
- 분자량
- 2380.62
이름 및 동의어
c(GNWHGTAPD)WVYFAHLDIIWC(GNWHGTAPD)-WVYFAHLNIIWCyclo(Gly-Asn-Trp-His-Gly-Thr-Ala-Pro-Asp)-Trp-ValPyrrolo[2,1-c][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosine,cyclic peptide deriv.CYCLO(-GLY-ASN-TRP-HIS-GLY-THR-ALA-PRO-ASP)-TRP-VAL-TYR-PHE-ALA-HIS-LEU-ASP-ILE-ILE-TRP-OHL-Tryptophan, glycyl-L-asparaginyl-L-tryptophyl-L-histidylglycyl-L-threonyl-L-alanyl-L-prolyl-L-α-aspartyl-L-tryptophyl-L-valyl-L-tyrosyl-L-phenylalanyl-L-alanyl-L-histidyl-L-leucyl-L-α-aspartyl-L-isoleucyl-L-isoleucyl-, (9→1)-lactamL-Tryptophan, glycyl-L-asparaginyl-L-tryptophyl-L-histidylglycyl-L-threonyl-L-alanyl-L-prolyl-L-α-aspartyl-L-tryptophyl-L-valyl-L-tyrosyl-L-phenylalanyl-L-alanyl-L-histidyl-L-leucyl-L-α-aspartyl-L-isoleucyl-L-isoleucyl-, (9→1)-lactam (9CI)
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 836 Ų
- 수소 결합 공여자 수
- 29
- 수소 결합 수용자 수
- 29
- 회전 가능 결합 수
- 49
- 무거운 원자 수
- 172
- 형식 전하
- 0
- 복잡도
- 5,500
물리화학적 성질
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 저장 조건
- -15 °C · -15°C
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