1,1-dimethylethyl trans-6-[2,3-dihydro-5-[(1-oxo-3-phenylpropyl) amino]-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]amino]-9H-purine-9-carboxylate

HCID 68922119
노트반응
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기본 정보

표준 SMILES
CC(C)(C)OC(=O)NC1CCC(Nc2nc(N3CCc4cc(NC(=O)CCc5ccccc5)ccc43)c3ncn(C(=O)OC(C)(C)C)c3n2)CC1
InChIKey
OSPGXFWMQRUIKU-UHFFFAOYSA-N
분자식
C38H48N8O5
평균 분자량
696.8 g/mol
단동위원소 질량
696.37476666

이름 및 식별자

우선 이름
1,1-dimethylethyl trans-6-[2,3-dihydro-5-[(1-oxo-3-phenylpropyl) amino]-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]amino]-9H-purine-9-carboxylate
IUPAC
tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-[5-(3-phenylpropanoylamino)-2,3-dihydroindol-1-yl]purine-9-carboxylate

이름 및 동의어

SCHEMBL4125089SCHEMBL4125093OSPGXFWMQRUIKU-MCZWQBSQSA-N1,1-dimethylethyl trans-6-[2,3-dihydro-5-[(1-oxo-3-phenylpropyl) amino]-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]amino]-9H-purine-9-carboxylate1,1-dimethylethyl trans-6-[2,3-dihydro-5-[(1-oxo-3-phenylpropyl)amino]-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]amino]-9H-purine-9-carboxylate

데이터베이스 식별자

PubChem CID
68922119

물성

구조 계산 물성

XLogP
6.8
극성 표면적
153 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
10
회전 가능 결합 수
12
무거운 원자 수
51

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