3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide

C30H34N4O2 — CID 71738468

IUPAC3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCC(C)[C@]1(C)CC(=O)N(C(c2ccccc2)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C(N)=N1
InChIInChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27?,30-/m0/s1
InChIKeyGYWZRASVOLJLOW-QMEQVERFSA-N
MW482.63 g/mol
LogP5.23
Rot. Bonds7

About 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide

3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 71738468) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID71738468
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCC(C)[C@]1(C)CC(=O)N(C(c2ccccc2)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C(N)=N1
InChIInChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27?,30-/m0/s1
InChIKeyGYWZRASVOLJLOW-QMEQVERFSA-N
XLogP5.23
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide (CID 71738468) is 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide is CC(C)[C@]1(C)CC(=O)N(C(c2ccccc2)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C(N)=N1.
What is the InChIKey of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is GYWZRASVOLJLOW-QMEQVERFSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27?,30-/m0/s1.
What are the key properties of 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide?
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 482.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 71738468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).