benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate

C31H35N3O6 — CID 20585994

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C31H35N3O6/c1-22(2)17-27(34-31(38)40-21-24-13-7-4-8-14-24)30(37)33-19-25(35)18-32-29(36)26-15-9-10-16-28(26)39-20-23-11-5-3-6-12-23/h3-16,22,27H,17-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t27-/m0/s1
InChIKeyFXSVUUVEIXIHPL-MHZLTWQESA-N
MW545.64 g/mol
LogP4.02
Rot. Bonds14

About benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate (PubChem CID 20585994) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
PubChem CID20585994
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C31H35N3O6/c1-22(2)17-27(34-31(38)40-21-24-13-7-4-8-14-24)30(37)33-19-25(35)18-32-29(36)26-15-9-10-16-28(26)39-20-23-11-5-3-6-12-23/h3-16,22,27H,17-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t27-/m0/s1
InChIKeyFXSVUUVEIXIHPL-MHZLTWQESA-N
XLogP4.02
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
CID 54468361
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063
benzyl N-[(2S)-1-[[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20585997
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate (CID 20585994) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate?
The InChIKey is FXSVUUVEIXIHPL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N3O6/c1-22(2)17-27(34-31(38)40-21-24-13-7-4-8-14-24)30(37)33-19-25(35)18-32-29(36)26-15-9-10-16-28(26)39-20-23-11-5-3-6-12-23/h3-16,22,27H,17-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t27-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 4.02, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 20585994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).