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기본 정보
- 표준 SMILES
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](COC)CN7C(=O)OC(C)(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1- InChIKey
ZOTSCPHMAPKCRS-WFJFNWOVSA-N- 분자식
- C43H52N6O7
- 평균 분자량
- 764.9 g/mol
- 단동위원소 질량
- 764.38974802
이름 및 식별자
- 우선 이름
- Di Boc Velpatasvir
- IUPAC
- tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate
이름 및 동의어
Di Boc Velpatasvir1378391-50-4tert-Butyl (2S,4S)-2-(5-{2-[(2S,4S)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylatetert-Butyl (2S,4S)-2-[5-[2-[(2S,4S)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylateSCHEMBL8751929ZOTSCPHMAPKCRS-WFJFNWOVSA-Ntert-Butyl(2S,4S)-2-(5-{2-[(2S,4S)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho [1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylatetert-Butyl(2S,4S)-2-(5-{2-[(2S,4S)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
데이터베이스 식별자
- PubChem CID
- 67682501
물성
구조 계산 물성보충 중
- XLogP
- 5.7
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,390
관련 반응
6건
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