(2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid

C32H30N4O6 — CID 95374109

About (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid

(2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid (PubChem CID 95374109) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid
• PubChem CID: 95374109
• Molecular Formula: C32H30N4O6
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.22
• IUPAC Name: (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid
• SMILES: COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C(=O)O)C(C)C)C(=O)N23)c1
• InChI: InChI=1S/C32H30N4O6/c1-17(2)26(31(39)40)34-29(37)21-12-5-7-14-24(21)36-30(38)25-16-22-20-11-4-6-13-23(20)33-27(22)28(35(25)32(36)41)18-9-8-10-19(15-18)42-3/h4-15,17,25-26,28,33H,16H2,1-3H3,(H,34,37)(H,39,40)/t25-,26-,28-/m0/s1
• InChIKey: NQTJBURENJDOKF-NSVAZKTRSA-N
• XLogP: 4.50
• TPSA: 132.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid (CID 95374109) is (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid is COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C(=O)O)C(C)C)C(=O)N23)c1.

What is the InChIKey of (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid?

The InChIKey is NQTJBURENJDOKF-NSVAZKTRSA-N. The full InChI is InChI=1S/C32H30N4O6/c1-17(2)26(31(39)40)34-29(37)21-12-5-7-14-24(21)36-30(38)25-16-22-20-11-4-6-13-23(20)33-27(22)28(35(25)32(36)41)18-9-8-10-19(15-18)42-3/h4-15,17,25-26,28,33H,16H2,1-3H3,(H,34,37)(H,39,40)/t25-,26-,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid?

(2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid has a molecular weight of 566.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-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-methylbutanoic acid is sourced from PubChem (CID 95374109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).