(2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid

C32H29ClN4O5 — CID 95373860

About (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 95373860) has the molecular formula C32H29ClN4O5 and a molecular weight of 585.06 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
• PubChem CID: 95373860
• Molecular Formula: C32H29ClN4O5
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.18
• IUPAC Name: (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O
• InChI: InChI=1S/C32H29ClN4O5/c1-3-17(2)26(31(40)41)35-29(38)21-12-5-7-14-24(21)37-30(39)25-16-22-20-11-4-6-13-23(20)34-27(22)28(36(25)32(37)42)18-9-8-10-19(33)15-18/h4-15,17,25-26,28,34H,3,16H2,1-2H3,(H,35,38)(H,40,41)/t17-,25+,26+,28+/m1/s1
• InChIKey: CAOOAFSWHQXVLI-QLFOBHHDSA-N
• XLogP: 5.53
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid (CID 95373860) is (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?

The InChIKey is CAOOAFSWHQXVLI-QLFOBHHDSA-N. The full InChI is InChI=1S/C32H29ClN4O5/c1-3-17(2)26(31(40)41)35-29(38)21-12-5-7-14-24(21)37-30(39)25-16-22-20-11-4-6-13-23(20)34-27(22)28(36(25)32(37)42)18-9-8-10-19(33)15-18/h4-15,17,25-26,28,34H,3,16H2,1-2H3,(H,35,38)(H,40,41)/t17-,25+,26+,28+/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?

(2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 585.06 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 95373860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).