(2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid

C31H34N4O6 — CID 67403838

About (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid

(2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 67403838) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
• PubChem CID: 67403838
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
• SMILES: COc1ccc([C@H](NC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)C(=O)O)cc1
• InChI: InChI=1S/C31H34N4O6/c1-18-25(5-4-6-26(18)41-3)30(37)33-21-15-22-10-11-23(16-21)35(22)27-14-9-20(17-32-27)29(36)34-28(31(38)39)19-7-12-24(40-2)13-8-19/h4-9,12-14,17,21-23,28H,10-11,15-16H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t21?,22-,23+,28-/m0/s1
• InChIKey: XPBWUUOWMSFZBW-OTLKJVFNSA-N
• XLogP: 3.89
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid?

The IUPAC name of (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid (CID 67403838) is (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid.

What is the SMILES notation for (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid?

The canonical SMILES for (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid is COc1ccc([C@H](NC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid?

The InChIKey is XPBWUUOWMSFZBW-OTLKJVFNSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-18-25(5-4-6-26(18)41-3)30(37)33-21-15-22-10-11-23(16-21)35(22)27-14-9-20(17-32-27)29(36)34-28(31(38)39)19-7-12-24(40-2)13-8-19/h4-9,12-14,17,21-23,28H,10-11,15-16H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t21?,22-,23+,28-/m0/s1.

What are the key properties of (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid?

(2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 558.64 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 67403838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).