N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)

HCID 11679386
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기본 정보

표준 SMILES
CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey
BAEUBYUDIYWBPI-HQKUAFLWSA-N
분자식
C39H52F2N6O8
평균 분자량
770.9 g/mol
단동위원소 질량
770.38146896

이름 및 식별자

우선 이름
N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)
IUPAC
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

이름 및 동의어

Acyldepsipeptide 4ADEP4CHEMBL3764224SCHEMBL14131119BAEUBYUDIYWBPI-HQKUAFLWSA-NGLXC-21594N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)(E)-Hept-2-enoic Acid [(S)-2-(3,5-difluorophenyl)-1-((3S,9S,13S,15R,19S,22S)-15,19-Dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetraaza-tetracyclo[20.4.0.03,7.013,17]hexacos-9-ylcarbamoyl)-ethyl]-amide(E)-N-[(1S)-1-[(3,5-difluorophenyl)methyl]-2-[[dimethyl(pentaoxo)[?]yl]amino]-2-oxo-ethyl]hept-2-enamide(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide502965-06-2

데이터베이스 식별자

PubChem CID
11679386
ChEMBL
CHEMBL3764224
Nikkaji
J3.411.138C

물성

구조 계산 물성

XLogP
3.8
극성 표면적
175 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
10
회전 가능 결합 수
9
무거운 원자 수
55

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