(3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C28H40N4O6 — CID 70838623

About (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 70838623) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 70838623
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(=O)[nH]1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2C1C(=O)O
• InChI: InChI=1S/C28H40N4O6/c1-28(2,3)23(26(36)32-15-17-11-7-12-18(17)22(32)27(37)38)31-25(35)21(16-9-5-4-6-10-16)30-24(34)19-13-8-14-20(33)29-19/h8,13-14,16-18,21-23H,4-7,9-12,15H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,37,38)/t17-,18-,21-,22?,23+/m0/s1
• InChIKey: XOXLXHMXSBOMEG-YBWBANSDSA-N
• XLogP: 2.30
• TPSA: 148.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The IUPAC name of (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 70838623) is (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The canonical SMILES for (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(=O)[nH]1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2C1C(=O)O.

What is the InChIKey of (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The InChIKey is XOXLXHMXSBOMEG-YBWBANSDSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-28(2,3)23(26(36)32-15-17-11-7-12-18(17)22(32)27(37)38)31-25(35)21(16-9-5-4-6-10-16)30-24(34)19-13-8-14-20(33)29-19/h8,13-14,16-18,21-23H,4-7,9-12,15H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,37,38)/t17-,18-,21-,22?,23+/m0/s1.

What are the key properties of (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

(3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 70838623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).