benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid

C36H36N4O5 — CID 18732086

IUPACbenzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
SMILESCc1c(CN(Cc2ccccc2)C(=O)O)ccc2nc(N[C@@H](Cc3ccccc3)C(=O)N(C)CCc3ccccc3)oc(=O)c12
InChIInChI=1S/C36H36N4O5/c1-25-29(24-40(36(43)44)23-28-16-10-5-11-17-28)18-19-30-32(25)34(42)45-35(37-30)38-31(22-27-14-8-4-9-15-27)33(41)39(2)21-20-26-12-6-3-7-13-26/h3-19,31H,20-24H2,1-2H3,(H,37,38)(H,43,44)/t31-/m0/s1
InChIKeyIFCQCPVTMLRUSB-HKBQPEDESA-N
MW604.71 g/mol
LogP5.90
Rot. Bonds12

About benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid

benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid (PubChem CID 18732086) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
PubChem CID18732086
Molecular FormulaC36H36N4O5
Molecular Weight604.71 g/mol
Exact Mass604.27
IUPAC Namebenzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
SMILESCc1c(CN(Cc2ccccc2)C(=O)O)ccc2nc(N[C@@H](Cc3ccccc3)C(=O)N(C)CCc3ccccc3)oc(=O)c12
InChIInChI=1S/C36H36N4O5/c1-25-29(24-40(36(43)44)23-28-16-10-5-11-17-28)18-19-30-32(25)34(42)45-35(37-30)38-31(22-27-14-8-4-9-15-27)33(41)39(2)21-20-26-12-6-3-7-13-26/h3-19,31H,20-24H2,1-2H3,(H,37,38)(H,43,44)/t31-/m0/s1
InChIKeyIFCQCPVTMLRUSB-HKBQPEDESA-N
XLogP5.90
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid (CID 18732086) is benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid is Cc1c(CN(Cc2ccccc2)C(=O)O)ccc2nc(N[C@@H](Cc3ccccc3)C(=O)N(C)CCc3ccccc3)oc(=O)c12.
What is the InChIKey of benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?
The InChIKey is IFCQCPVTMLRUSB-HKBQPEDESA-N. The full InChI is InChI=1S/C36H36N4O5/c1-25-29(24-40(36(43)44)23-28-16-10-5-11-17-28)18-19-30-32(25)34(42)45-35(37-30)38-31(22-27-14-8-4-9-15-27)33(41)39(2)21-20-26-12-6-3-7-13-26/h3-19,31H,20-24H2,1-2H3,(H,37,38)(H,43,44)/t31-/m0/s1.
What are the key properties of benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid?
benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid has a molecular weight of 604.71 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid is sourced from PubChem (CID 18732086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).