(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

C31H32FN5O3 — CID 25109803

IUPAC(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)Cc2ccccc2)c1=O
InChIInChI=1S/C31H32FN5O3/c1-21(33-2)30(39)36-27-19-34-29(24-13-15-25(32)16-14-24)37(31(27)40)20-28(38)35-26(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,19,21,26,33H,17-18,20H2,1-2H3,(H,35,38)(H,36,39)/t21-/m0/s1
InChIKeyHGGWGGZYGMXSPT-NRFANRHFSA-N
MW541.63 g/mol
LogP3.57
Rot. Bonds11

About (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 25109803) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID25109803
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Name(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)Cc2ccccc2)c1=O
InChIInChI=1S/C31H32FN5O3/c1-21(33-2)30(39)36-27-19-34-29(24-13-15-25(32)16-14-24)37(31(27)40)20-28(38)35-26(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,19,21,26,33H,17-18,20H2,1-2H3,(H,35,38)(H,36,39)/t21-/m0/s1
InChIKeyHGGWGGZYGMXSPT-NRFANRHFSA-N
XLogP3.57
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (CID 25109803) is (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)Cc2ccccc2)c1=O.
What is the InChIKey of (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is HGGWGGZYGMXSPT-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-21(33-2)30(39)36-27-19-34-29(24-13-15-25(32)16-14-24)37(31(27)40)20-28(38)35-26(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,19,21,26,33H,17-18,20H2,1-2H3,(H,35,38)(H,36,39)/t21-/m0/s1.
What are the key properties of (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 541.63 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25109803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).