methyl (S)-1-((S)-2-(4-((2R,5R)-5-(4-chloro-3-nitrophenyl)-1-(3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl)pyrrolidin-2-yl)-2-nitrophenylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate

HCID 86657192
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기본 정보

표준 SMILES
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1[N+](=O)[O-])C(C)C
InChIKey
BFOXQSZCJVKTGP-UFIAYEMCSA-N
분자식
C45H48ClF2N7O8
평균 분자량
888.4 g/mol
단동위원소 질량
887.3220955

이름 및 식별자

우선 이름
methyl (S)-1-((S)-2-(4-((2R,5R)-5-(4-chloro-3-nitrophenyl)-1-(3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl)pyrrolidin-2-yl)-2-nitrophenylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate
IUPAC
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-(4-chloro-3-nitrophenyl)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

이름 및 동의어

SCHEMBL3265379SCHEMBL30554976BFOXQSZCJVKTGP-UFIAYEMCSA-Nmethyl (S)-1-((S)-2-(4-((2R,5R)-5-(4-chloro-3-nitrophenyl)-1-(3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl)pyrrolidin-2-yl)-2-nitrophenylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamatemethyl(S)-1-((S)-2-(4-((2R,5R)-5-(4-chloro-3-nitrophenyl)-1-(3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl)pyrrolidin-2-yl)-2-nitrophenylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate

데이터베이스 식별자

PubChem CID
86657192

물성

구조 계산 물성

XLogP
9.3
극성 표면적
186 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
12
회전 가능 결합 수
11
무거운 원자 수
63

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