(2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide

C31H39FN6O3 — CID 123214045

IUPAC(2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide
SMILESCC(C)(N)C(=O)N(c1cn(C(C)(C(=O)N2CCCC2)c2ccc(F)cc2)cn1)[C@@H](CCCc1ccccc1)C(N)=O
InChIInChI=1S/C31H39FN6O3/c1-30(2,34)28(40)38(25(27(33)39)13-9-12-22-10-5-4-6-11-22)26-20-37(21-35-26)31(3,23-14-16-24(32)17-15-23)29(41)36-18-7-8-19-36/h4-6,10-11,14-17,20-21,25H,7-9,12-13,18-19,34H2,1-3H3,(H2,33,39)/t25-,31?/m0/s1
InChIKeyCTCTYBSPAKJABW-ZGAORZAOSA-N
MW562.69 g/mol
LogP3.36
Rot. Bonds11

About (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide

(2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide (PubChem CID 123214045) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide
PubChem CID123214045
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Name(2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide
SMILESCC(C)(N)C(=O)N(c1cn(C(C)(C(=O)N2CCCC2)c2ccc(F)cc2)cn1)[C@@H](CCCc1ccccc1)C(N)=O
InChIInChI=1S/C31H39FN6O3/c1-30(2,34)28(40)38(25(27(33)39)13-9-12-22-10-5-4-6-11-22)26-20-37(21-35-26)31(3,23-14-16-24(32)17-15-23)29(41)36-18-7-8-19-36/h4-6,10-11,14-17,20-21,25H,7-9,12-13,18-19,34H2,1-3H3,(H2,33,39)/t25-,31?/m0/s1
InChIKeyCTCTYBSPAKJABW-ZGAORZAOSA-N
XLogP3.36
TPSA127.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide?
The IUPAC name of (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide (CID 123214045) is (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide.
What is the SMILES notation for (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide?
The canonical SMILES for (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide is CC(C)(N)C(=O)N(c1cn(C(C)(C(=O)N2CCCC2)c2ccc(F)cc2)cn1)[C@@H](CCCc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide?
The InChIKey is CTCTYBSPAKJABW-ZGAORZAOSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-30(2,34)28(40)38(25(27(33)39)13-9-12-22-10-5-4-6-11-22)26-20-37(21-35-26)31(3,23-14-16-24(32)17-15-23)29(41)36-18-7-8-19-36/h4-6,10-11,14-17,20-21,25H,7-9,12-13,18-19,34H2,1-3H3,(H2,33,39)/t25-,31?/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide?
(2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide has a molecular weight of 562.69 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-methylpropanoyl)-[1-[2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-5-phenylpentanamide is sourced from PubChem (CID 123214045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).