N-[(2R)-butan-2-yl]-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]benzamide

C30H27ClN4O3 — CID 93114564

About N-[(2R)-butan-2-yl]-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]benzamide

N-[(2R)-butan-2-yl]-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]benzamide (PubChem CID 93114564) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-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]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-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]benzamide
• PubChem CID: 93114564
• Molecular Formula: C30H27ClN4O3
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[(2R)-butan-2-yl]-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]benzamide
• SMILES: CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O
• InChI: InChI=1S/C30H27ClN4O3/c1-3-17(2)32-28(36)21-12-5-7-14-24(21)35-29(37)25-16-22-20-11-4-6-13-23(20)33-26(22)27(34(25)30(35)38)18-9-8-10-19(31)15-18/h4-15,17,25,27,33H,3,16H2,1-2H3,(H,32,36)/t17-,25+,27+/m1/s1
• InChIKey: LBMFOINYHLAWRH-ISCRSJHHSA-N
• XLogP: 5.83
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N-[(2R)-butan-2-yl]-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]benzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-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]benzamide (CID 93114564) is N-[(2R)-butan-2-yl]-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]benzamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-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]benzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-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]benzamide is CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O.

What is the InChIKey of N-[(2R)-butan-2-yl]-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]benzamide?

The InChIKey is LBMFOINYHLAWRH-ISCRSJHHSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c1-3-17(2)32-28(36)21-12-5-7-14-24(21)35-29(37)25-16-22-20-11-4-6-13-23(20)33-26(22)27(34(25)30(35)38)18-9-8-10-19(31)15-18/h4-15,17,25,27,33H,3,16H2,1-2H3,(H,32,36)/t17-,25+,27+/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-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]benzamide?

N-[(2R)-butan-2-yl]-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]benzamide has a molecular weight of 527.02 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-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]benzamide is sourced from PubChem (CID 93114564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).