(1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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

C34H38N4O5 — CID 90231096

About (1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-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 90231096) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is (1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-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: 90231096
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: (1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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](Cc4ccccc4)C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC1CC1)C2
• InChI: InChI=1S/C34H38N4O5/c1-19-7-10-24(39)13-26(19)33-14-23-18-38(17-21-8-9-21)29(23)34(33,43)15-22-12-25(32(42)37-28(22)16-33)31(41)36-27(30(35)40)11-20-5-3-2-4-6-20/h2-7,10,12-13,21,23,27,29,39,43H,8-9,11,14-18H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t23?,27-,29+,33+,34+/m0/s1
• InChIKey: YAYRIMGUDKZOAA-DEXCUCDVSA-N
• XLogP: 2.10
• TPSA: 148.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.10
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-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-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 90231096) is (1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-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](Cc4ccccc4)C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC1CC1)C2.

What is the InChIKey of (1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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 YAYRIMGUDKZOAA-DEXCUCDVSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-19-7-10-24(39)13-26(19)33-14-23-18-38(17-21-8-9-21)29(23)34(33,43)15-22-12-25(32(42)37-28(22)16-33)31(41)36-27(30(35)40)11-20-5-3-2-4-6-20/h2-7,10,12-13,21,23,27,29,39,43H,8-9,11,14-18H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t23?,27-,29+,33+,34+/m0/s1.

What are the key properties of (1R,10S,11R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-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 582.70 g/mol, XLogP of 2.10, 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-1-oxo-3-phenylpropan-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 90231096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).