1-(2-iodoacetamido)-N-((S)-1-((S)-1-((E)-3-((S)-7-methoxy-8-(3-((S)-7-methoxy-5-oxo-2-((E)-prop-1-enyl)-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)propoxy)-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)allylamino)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-3,6,9,12-tetraoxapentadecan-15-amide
기본 정보
- 표준 SMILES
C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CI)C(C)C)C[C@H]4C=N5)cc3N=C[C@@H]2C1- InChIKey
ZOEDSVZIMQYVCZ-YCYKUXRDSA-N- 분자식
- C56H73IN8O14
- 평균 분자량
- 1,209.1 g/mol
이름 및 식별자
- 우선 이름
- 1-(2-iodoacetamido)-N-((S)-1-((S)-1-((E)-3-((S)-7-methoxy-8-(3-((S)-7-methoxy-5-oxo-2-((E)-prop-1-enyl)-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)propoxy)-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)allylamino)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-3,6,9,12-tetraoxapentadecan-15-amide
- IUPAC
- (2S)-N-[(2S)-1-[[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]amino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
이름 및 동의어
SCHEMBL16034751ZOEDSVZIMQYVCZ-YCYKUXRDSA-N1-(2-iodoacetamido)-N-((S)-1-((S)-1-((E)-3-((S)-7-methoxy-8-(3-((S)-7-methoxy-5-oxo-2-((E)-prop-1-enyl)-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)propoxy)-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)allylamino)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-3,6,9,12-tetraoxapentadecan-15-amide
데이터베이스 식별자
- PubChem CID
- 90408030
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 256 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 33
- 무거운 원자 수
- 79
- 형식 전하
- 0
- 복잡도
- 2,210
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