(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid

C32H41N3O6 — CID 70436845

IUPAC(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1)[C@](Cc1ccccc1)(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C32H41N3O6/c1-3-41-30(38)27(18-17-22-11-6-4-7-12-22)35(29(37)26-19-24-15-10-16-25(24)34-26)32(31(39)40,28(36)21(2)33)20-23-13-8-5-9-14-23/h4-9,11-14,21,24-27,34H,3,10,15-20,33H2,1-2H3,(H,39,40)/t21?,24-,25-,26-,27-,32-/m0/s1
InChIKeyDJKSRVAUQMVQCZ-CSYRMVOASA-N
MW563.70 g/mol
LogP2.89
Rot. Bonds13

About (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid

(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid (PubChem CID 70436845) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid
PubChem CID70436845
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Name(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1)[C@](Cc1ccccc1)(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C32H41N3O6/c1-3-41-30(38)27(18-17-22-11-6-4-7-12-22)35(29(37)26-19-24-15-10-16-25(24)34-26)32(31(39)40,28(36)21(2)33)20-23-13-8-5-9-14-23/h4-9,11-14,21,24-27,34H,3,10,15-20,33H2,1-2H3,(H,39,40)/t21?,24-,25-,26-,27-,32-/m0/s1
InChIKeyDJKSRVAUQMVQCZ-CSYRMVOASA-N
XLogP2.89
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid with MolForge

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Related Compounds

(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoic acid;dihydrochloride
CID 159255859
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143733548
N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579164
[(2S)-1-[(2S)-2-[carboxy-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]oxy-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 87760550
N-ethyl-N-[(2-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288633
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-nitrosoamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 171380609
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119266748
N-[(3-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60954154
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
CID 119290976
N-[(2-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119266864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid (CID 70436845) is (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid is CCOC(=O)[C@H](CCc1ccccc1)N(C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1)[C@](Cc1ccccc1)(C(=O)O)C(=O)C(C)N.
What is the InChIKey of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid?
The InChIKey is DJKSRVAUQMVQCZ-CSYRMVOASA-N. The full InChI is InChI=1S/C32H41N3O6/c1-3-41-30(38)27(18-17-22-11-6-4-7-12-22)35(29(37)26-19-24-15-10-16-25(24)34-26)32(31(39)40,28(36)21(2)33)20-23-13-8-5-9-14-23/h4-9,11-14,21,24-27,34H,3,10,15-20,33H2,1-2H3,(H,39,40)/t21?,24-,25-,26-,27-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid?
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid has a molecular weight of 563.70 g/mol, XLogP of 2.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-amino-2-benzyl-3-oxopentanoic acid is sourced from PubChem (CID 70436845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).