tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H48N4O6 — CID 140541692

IUPACtert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1[C@@](C=O)(NC(=O)OC(C)(C)C)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C28H48N4O6/c1-8-10-20(22(34)24(36)29-18-13-14-18)30-23(35)21-19-12-9-11-17(19)15-32(21)28(16-33,26(2,3)4)31-25(37)38-27(5,6)7/h16-22,34H,8-15H2,1-7H3,(H,29,36)(H,30,35)(H,31,37)/t17-,19-,20-,21-,22?,28+/m0/s1
InChIKeyWOCBPSPVVNZFNU-YWPQDVMMSA-N
MW536.71 g/mol
LogP2.48
Rot. Bonds10

About tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 140541692) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID140541692
Molecular FormulaC28H48N4O6
Molecular Weight536.71 g/mol
Exact Mass536.36
IUPAC Nametert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1[C@@](C=O)(NC(=O)OC(C)(C)C)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C28H48N4O6/c1-8-10-20(22(34)24(36)29-18-13-14-18)30-23(35)21-19-12-9-11-17(19)15-32(21)28(16-33,26(2,3)4)31-25(37)38-27(5,6)7/h16-22,34H,8-15H2,1-7H3,(H,29,36)(H,30,35)(H,31,37)/t17-,19-,20-,21-,22?,28+/m0/s1
InChIKeyWOCBPSPVVNZFNU-YWPQDVMMSA-N
XLogP2.48
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[(2S)-2-[(3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 87118394
tert-butyl (3S,3aS,6aR)-3-[[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 129384953
tert-butyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-6-(2-methylbutan-2-ylamino)-1,6-dioxohexan-3-yl]carbamate
CID 166937100
(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59519871
N-[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-phosphanyl-3-propylpyrrolidine-2-carboxamide
CID 123271364
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 147030660
(3S)-N-cyclopropyl-2-hydroxy-3-(methylamino)hexanamide
CID 59592034
tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
CID 176696272
tert-butyl N-[1-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 163481008
1-[5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68771456
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbut-3-enoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 66694148
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride
CID 162265674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 140541692) is tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1[C@@](C=O)(NC(=O)OC(C)(C)C)C(C)(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WOCBPSPVVNZFNU-YWPQDVMMSA-N. The full InChI is InChI=1S/C28H48N4O6/c1-8-10-20(22(34)24(36)29-18-13-14-18)30-23(35)21-19-12-9-11-17(19)15-32(21)28(16-33,26(2,3)4)31-25(37)38-27(5,6)7/h16-22,34H,8-15H2,1-7H3,(H,29,36)(H,30,35)(H,31,37)/t17-,19-,20-,21-,22?,28+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 536.71 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).