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

C34H38N4O4 — CID 90231289

IUPAC(1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](Cc4ccccc4)C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C34H38N4O4/c1-19-7-10-24(39)14-26(19)34-15-23-18-38(17-21-8-9-21)30(23)27(34)13-22-12-25(33(42)37-29(22)16-34)32(41)36-28(31(35)40)11-20-5-3-2-4-6-20/h2-7,10,12,14,21,23,27-28,30,39H,8-9,11,13,15-18H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t23?,27-,28-,30+,34+/m0/s1
InChIKeyUIMZLGVABKSNKD-AHFKHDDXSA-N
MW566.70 g/mol
LogP2.98
Rot. Bonds8

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

(1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 90231289) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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(1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 CID90231289
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name(1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](Cc4ccccc4)C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C34H38N4O4/c1-19-7-10-24(39)14-26(19)34-15-23-18-38(17-21-8-9-21)30(23)27(34)13-22-12-25(33(42)37-29(22)16-34)32(41)36-28(31(35)40)11-20-5-3-2-4-6-20/h2-7,10,12,14,21,23,27-28,30,39H,8-9,11,13,15-18H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t23?,27-,28-,30+,34+/m0/s1
InChIKeyUIMZLGVABKSNKD-AHFKHDDXSA-N
XLogP2.98
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 90231289) is (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 UIMZLGVABKSNKD-AHFKHDDXSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-19-7-10-24(39)14-26(19)34-15-23-18-38(17-21-8-9-21)30(23)27(34)13-22-12-25(33(42)37-29(22)16-34)32(41)36-28(31(35)40)11-20-5-3-2-4-6-20/h2-7,10,12,14,21,23,27-28,30,39H,8-9,11,13,15-18H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t23?,27-,28-,30+,34+/m0/s1.
What are the key properties of (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
(1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 566.70 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-12-(cyclopropylmethyl)-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 90231289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).