ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate

C27H37N3O6 — CID 163973699

IUPACethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]2CCCC2=O)C(=O)CC)[nH]c1C
InChIInChI=1S/C27H37N3O6/c1-4-22(31)20(12-16-8-7-11-23(16)32)29-25(33)24-18-10-6-9-17(18)14-30(24)26(34)21-13-19(15(3)28-21)27(35)36-5-2/h13,16-18,20,24,28H,4-12,14H2,1-3H3,(H,29,33)/t16-,17-,18-,20-,24-/m0/s1
InChIKeyKVXFSCPPWVOMPC-JOTIYABQSA-N
MW499.61 g/mol
LogP2.96
Rot. Bonds9

About ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 163973699) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID163973699
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nameethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]2CCCC2=O)C(=O)CC)[nH]c1C
InChIInChI=1S/C27H37N3O6/c1-4-22(31)20(12-16-8-7-11-23(16)32)29-25(33)24-18-10-6-9-17(18)14-30(24)26(34)21-13-19(15(3)28-21)27(35)36-5-2/h13,16-18,20,24,28H,4-12,14H2,1-3H3,(H,29,33)/t16-,17-,18-,20-,24-/m0/s1
InChIKeyKVXFSCPPWVOMPC-JOTIYABQSA-N
XLogP2.96
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163748021
2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163957853
(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163596197
2-(4-chloro-5,7-difluoro-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163684599
(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163886140
2-(3,6-dihydro-2H-furo[2,3-e]indole-7-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163673234
2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163938315
(3S,3aS,6aR)-2-(4-methoxy-1-benzofuran-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163697128
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]hexan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163987718
[3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid
CID 163923389
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163961122
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(6S)-7-oxospiro[2.5]octan-6-yl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163562758

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 163973699) is ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]2CCCC2=O)C(=O)CC)[nH]c1C.
What is the InChIKey of ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is KVXFSCPPWVOMPC-JOTIYABQSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-4-22(31)20(12-16-8-7-11-23(16)32)29-25(33)24-18-10-6-9-17(18)14-30(24)26(34)21-13-19(15(3)28-21)27(35)36-5-2/h13,16-18,20,24,28H,4-12,14H2,1-3H3,(H,29,33)/t16-,17-,18-,20-,24-/m0/s1.
What are the key properties of ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 163973699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).