(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

C31H40N4O5 — CID 90231078

About (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231078) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
• PubChem CID: 90231078
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
• SMILES: Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](CC(C)C)C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC1CC1)C2
• InChI: InChI=1S/C31H40N4O5/c1-16(2)8-24(27(32)37)33-28(38)22-9-19-12-31(40)26-20(15-35(26)14-18-5-6-18)11-30(31,13-25(19)34-29(22)39)23-10-21(36)7-4-17(23)3/h4,7,9-10,16,18,20,24,26,36,40H,5-6,8,11-15H2,1-3H3,(H2,32,37)(H,33,38)(H,34,39)/t20?,24-,26+,30+,31+/m0/s1
• InChIKey: BIXZTGBZVBFLIC-IATVZHIRSA-N
• XLogP: 1.90
• TPSA: 148.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

The IUPAC name of (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231078) is (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

What is the SMILES notation for (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

The canonical SMILES for (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](CC(C)C)C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC1CC1)C2.

What is the InChIKey of (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

The InChIKey is BIXZTGBZVBFLIC-IATVZHIRSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-16(2)8-24(27(32)37)33-28(38)22-9-19-12-31(40)26-20(15-35(26)14-18-5-6-18)11-30(31,13-25(19)34-29(22)39)23-10-21(36)7-4-17(23)3/h4,7,9-10,16,18,20,24,26,36,40H,5-6,8,11-15H2,1-3H3,(H2,32,37)(H,33,38)(H,34,39)/t20?,24-,26+,30+,31+/m0/s1.

What are the key properties of (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is sourced from PubChem (CID 90231078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).