N-(3-(4-(4-((17-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)-amino)benzoyl)phenoxy)propyl)-1-(5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)-3,6,9,12-tetraoxapentadecan-15-amide (HCID 90411542)

기본 정보

표준 SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCCCOc1ccc(C(=O)c2ccc(NCCCOCCOCCOCCCNC(=O)CCN3C(=O)C=CC3=O)cc2)cc1
InChIKey: HNKZCCKRQLISKY-UHFFFAOYSA-N
분자식: C54H79N7O15S
평균 분자량: 1,098.3 g/mol
단동위원소 질량: 1,097.53548601

이름 및 식별자

우선 이름: N-(3-(4-(4-((17-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)-amino)benzoyl)phenoxy)propyl)-1-(5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)-3,6,9,12-tetraoxapentadecan-15-amide
IUPAC: N-[2-[2-[2-[2-[3-[3-[4-[4-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]benzoyl]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

이름 및 동의어

SCHEMBL16039730HNKZCCKRQLISKY-UHFFFAOYSA-NN-(3-(4-(4-((17-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)-amino)benzoyl)phenoxy)propyl)-1-(5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)-3,6,9,12-tetraoxapentadecan-15-amide

데이터베이스 식별자

PubChem CID: 90411542

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 294 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 17
회전 가능 결합 수: 45
무거운 원자 수: 77
형식 전하: 0
복잡도: 1,750

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