(1-(2-(3a(r)-Benzyl-2-methyl-3-oxo-2,3,3a,4,6,7-hexahydro-pyrazolo[4,3-c]pyridin-5-yl)-1(r)-benzyloxymethyl-2-oxo-ethylcarbamoyl)-1-methyl-ethyl)-carbamic acid tert-butyl ester

HCID 11238815
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기본 정보

표준 SMILES
CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
InChIKey
QLEZNTARIQTDFZ-INJOXJOKSA-N
분자식
C33H43N5O6
평균 분자량
605.7 g/mol
단동위원소 질량
605.32133411

이름 및 식별자

우선 이름
(1-(2-(3a(r)-Benzyl-2-methyl-3-oxo-2,3,3a,4,6,7-hexahydro-pyrazolo[4,3-c]pyridin-5-yl)-1(r)-benzyloxymethyl-2-oxo-ethylcarbamoyl)-1-methyl-ethyl)-carbamic acid tert-butyl ester
IUPAC
tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

이름 및 동의어

SCHEMBL5248481QLEZNTARIQTDFZ-INJOXJOKSA-N(1-(2-(3a(r)-benzyl-2-methyl-3-oxo-2,3,3a,4,6,7-hexahydro-pyrazolo[4,3-c]pyridin-5-yl)-1(r)-benzyloxymethyl-2-oxo-ethylcarbamoyl)-1-methyl-ethyl)-carbamic acid tert-butyl ester(1-(2-(3a(r)-benzyl-2-methyl-3-oxo-2.3,3a.4,6.7-hexahydro-pyrazolo[4,3-c]pyridin-5-yl)-1(r)-benzyloxymethyl-2-oxo-ethylcarbamoyl)-1-methyl-ethyl)-carbamic acid tert-butyl ester{1-[2-(3a-(r)-benzyl-2-methyl-3-oxo-2,3,3a,4,6,7-hexahydro-pyrazolo[4,3-c]pyridin-5-yl)-1-(r)-benzyloxymethyl-2-oxo-ethylcarbamoyl]-1-methyl-ethyl}-carbamic acid tert-butyl ester

데이터베이스 식별자

PubChem CID
11238815

물성

구조 계산 물성

XLogP
2.8
극성 표면적
130 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
7
회전 가능 결합 수
12
무거운 원자 수
44

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