[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate

C32H41N5O7 — CID 129252988

IUPAC[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OCC(C)C)n(COC(=O)C(N)C(C)C)n1
InChIInChI=1S/C32H41N5O7/c1-20(2)18-43-31(41)28(39)17-36(16-23-11-13-25(14-12-23)24-9-7-6-8-10-24)35-30(40)27-15-26(22(5)38)34-37(27)19-44-32(42)29(33)21(3)4/h6-15,20-21,28-29,39H,16-19,33H2,1-5H3,(H,35,40)/t28-,29?/m1/s1
InChIKeyYQULSJZROVHWQE-FICMROCWSA-N
MW607.71 g/mol
LogP2.94
Rot. Bonds15

About [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate

[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 129252988) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate
PubChem CID129252988
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OCC(C)C)n(COC(=O)C(N)C(C)C)n1
InChIInChI=1S/C32H41N5O7/c1-20(2)18-43-31(41)28(39)17-36(16-23-11-13-25(14-12-23)24-9-7-6-8-10-24)35-30(40)27-15-26(22(5)38)34-37(27)19-44-32(42)29(33)21(3)4/h6-15,20-21,28-29,39H,16-19,33H2,1-5H3,(H,35,40)/t28-,29?/m1/s1
InChIKeyYQULSJZROVHWQE-FICMROCWSA-N
XLogP2.94
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate (CID 129252988) is [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OCC(C)C)n(COC(=O)C(N)C(C)C)n1.
What is the InChIKey of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is YQULSJZROVHWQE-FICMROCWSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-20(2)18-43-31(41)28(39)17-36(16-23-11-13-25(14-12-23)24-9-7-6-8-10-24)35-30(40)27-15-26(22(5)38)34-37(27)19-44-32(42)29(33)21(3)4/h6-15,20-21,28-29,39H,16-19,33H2,1-5H3,(H,35,40)/t28-,29?/m1/s1.
What are the key properties of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?
[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 607.71 g/mol, XLogP of 2.94, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 129252988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).