[(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

C28H48N4O6 — CID 87118394

IUPAC[(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
SMILESCCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1[C@](C=O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)[C@H](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)15-31(21)28(16-33,26(2,3)4)32(25(37)38)27(5,6)7/h16-22,34H,8-15H2,1-7H3,(H,29,36)(H,30,35)(H,37,38)/t17-,19-,20-,21?,22-,28+/m0/s1
InChIKeyYVPBJJBENBKMFP-CBORYGJYSA-N
MW536.71 g/mol
LogP2.73
Rot. Bonds10

About [(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

[(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 (PubChem CID 87118394) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87118394
Molecular FormulaC28H48N4O6
Molecular Weight536.71 g/mol
Exact Mass536.36
IUPAC Name[(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
SMILESCCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1[C@](C=O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)[C@H](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)15-31(21)28(16-33,26(2,3)4)32(25(37)38)27(5,6)7/h16-22,34H,8-15H2,1-7H3,(H,29,36)(H,30,35)(H,37,38)/t17-,19-,20-,21?,22-,28+/m0/s1
InChIKeyYVPBJJBENBKMFP-CBORYGJYSA-N
XLogP2.73
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
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
(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
(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
2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895239
(3S)-N-cyclopropyl-2,3-dihydroxyhexanamide
CID 123542351
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 143361143
(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide
CID 70868606
(3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 142118742

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1[C@](C=O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NC1CC1.
What is the InChIKey of [(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?
The InChIKey is YVPBJJBENBKMFP-CBORYGJYSA-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)15-31(21)28(16-33,26(2,3)4)32(25(37)38)27(5,6)7/h16-22,34H,8-15H2,1-7H3,(H,29,36)(H,30,35)(H,37,38)/t17-,19-,20-,21?,22-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.71 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87118394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).