(2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide

C37H56N6O6 — CID 158391339

About (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide

(2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide (PubChem CID 158391339) has the molecular formula C37H56N6O6 and a molecular weight of 680.89 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide
• PubChem CID: 158391339
• Molecular Formula: C37H56N6O6
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.43
• IUPAC Name: (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide
• SMILES: CCCC(CC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)Cc1nn[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C37H56N6O6/c1-5-10-24(33(47)30(46)17-22-15-16-22)18-29(45)32-27-14-9-13-25(27)21-43(32)36(49)34(37(2,3)4)38-35(48)28(23-11-7-6-8-12-23)19-26(44)20-31-39-41-42-40-31/h22-25,27-28,32,34H,5-21H2,1-4H3,(H,38,48)(H,39,40,41,42)/t24?,25?,27?,28-,32+,34-/m1/s1
• InChIKey: DKBMYRBBQXMECB-JVCAEZEZSA-N
• XLogP: 4.37
• TPSA: 172.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide?

The IUPAC name of (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide (CID 158391339) is (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide.

What is the SMILES notation for (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide?

The canonical SMILES for (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide is CCCC(CC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)Cc1nn[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide?

The InChIKey is DKBMYRBBQXMECB-JVCAEZEZSA-N. The full InChI is InChI=1S/C37H56N6O6/c1-5-10-24(33(47)30(46)17-22-15-16-22)18-29(45)32-27-14-9-13-25(27)21-43(32)36(49)34(37(2,3)4)38-35(48)28(23-11-7-6-8-12-23)19-26(44)20-31-39-41-42-40-31/h22-25,27-28,32,34H,5-21H2,1-4H3,(H,38,48)(H,39,40,41,42)/t24?,25?,27?,28-,32+,34-/m1/s1.

What are the key properties of (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide?

(2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide has a molecular weight of 680.89 g/mol, XLogP of 4.37, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-N-[(2S)-1-[(3S)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-5-(2H-tetrazol-5-yl)pentanamide is sourced from PubChem (CID 158391339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).