기본 정보
- CAS
1631160-47-8- 표준 SMILES
CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)CSC3- InChIKey
LTTOZAFALSJSEY-GEIPQBTESA-N- 분자식
- C76H106N20O18S3
- 평균 분자량
- 1,684 g/mol
- 단동위원소 질량
- 1,682.71561013
개요
Irucalantide is a small molecule drug. Irucalantide has a monoisotopic molecular weight of 1682.72 Da.
이름 및 식별자
- 우선 이름
- Irucalantide
- IUPAC
- 2-[(7R,10S,13S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45R)-7-acetamido-36-(3-amino-3-oxopropyl)-13-benzyl-24-(4-carbamimidamidobutyl)-45-carbamoyl-10-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-30-methyl-42-(2-methylpropyl)-8,11,14,19,22,25,28,34,37,40,43-undecaoxo-5,47,52-trithia-9,12,15,20,23,26,29,32,35,38,41,44-dodecazatetracyclo[25.23.3.13,49.015,18]tetrapentaconta-1,3(54),49-trien-39-yl]acetic acid
- 영어명
- irucalantide
- 분자식
- C76H106N20O18S3
- 분자량
- 1683.98
이름 및 동의어
Irucalantide1631160-47-8irucalantide [INN]OV42G2O3SQorb2277210HY-P5536DA-54386CS-0886413L-Cysteinamide, N-acetyl-S-[[3,5-bis(mercaptomethyl)phenyl]methyl]-L-cysteinyl-L-seryl-L-phenylalanyl-(2S)-2-azetidinecarbonyl-L-tyrosyl-N6-(aminoiminomethyl)-L-lysyl-L-cysteinyl-L-alanyl-psi(CH2-NH)-L-histidyl-L-glutaminyl-L-alpha-aspartyl-L-leucyl-, cyclic (1-->7),(1-->13)-bis(thioether)L-Cysteinamide, N-acetyl-S-[[3,5-bis(mercaptomethyl)phenyl]methyl]-L-cysteinyl-L-seryl-L-phenylalanyl-(2S)-2-azetidinecarbonyl-L-tyrosyl-N6-(aminoiminomethyl)-L-lysyl-L-cysteinyl-L-alanyl-ψ(CH2-NH)-L-histidyl-L-glutaminyl-L-α-aspartyl-L-leucyl-, cyclic (1→7),(1→13)-bis(thioether)
데이터베이스 식별자
- CAS
1631160-47-8- PubChem CID
- 168510686
- UNII
- OV42G2O3SQ
물성
구조 계산 물성
- XLogP
- -3.8
- 극성 표면적
- 683 Ų
- 수소 결합 공여자 수
- 21
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 117
- 형식 전하
- 0
- 복잡도
- 3,410
물리화학적 성질
- 밀도
- 1.521 · 1.521±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 4.001 · 4.001±0.10(predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
공급사4 곳
杭州思诺达医药科技有限责任公司0571-87213919 17306812703 · [email protected]
江西辐氨生物技术有限公司15002819872 · [email protected]
杭州肽佳生物科技有限公司0571-87213919 15967184799 · [email protected]
江西研肽生物医药科技有限公司13758194781; 13758194781 · [email protected]
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