(9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C29H31N5O4 — CID 131664647

About (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 131664647) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 131664647
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC3C[C@H](C2)Cn2c3cccc2=O)cc1
• InChI: InChI=1S/C29H31N5O4/c1-19(35)30-23-10-12-24(13-11-23)31-28(37)25(15-20-6-3-2-4-7-20)32-29(38)33-16-21-14-22(18-33)26-8-5-9-27(36)34(26)17-21/h2-13,21-22,25H,14-18H2,1H3,(H,30,35)(H,31,37)(H,32,38)/t21-,22?,25+/m1/s1
• InChIKey: UIZBDNLQEIRAGG-IYRGYZHQSA-N
• XLogP: 3.19
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 131664647) is (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC3C[C@H](C2)Cn2c3cccc2=O)cc1.

What is the InChIKey of (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is UIZBDNLQEIRAGG-IYRGYZHQSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-19(35)30-23-10-12-24(13-11-23)31-28(37)25(15-20-6-3-2-4-7-20)32-29(38)33-16-21-14-22(18-33)26-8-5-9-27(36)34(26)17-21/h2-13,21-22,25H,14-18H2,1H3,(H,30,35)(H,31,37)(H,32,38)/t21-,22?,25+/m1/s1.

What are the key properties of (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[(2S)-1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 131664647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).