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

C29H32N2O6 — CID 54468361

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-21(2)17-27(31-29(34)36-19-22-9-5-3-6-10-22)28(33)30-18-23(32)20-35-24-13-15-26(16-14-24)37-25-11-7-4-8-12-25/h3-16,21,27H,17-20H2,1-2H3,(H,30,33)(H,31,34)/t27-/m0/s1
InChIKeyXGOGCVLHKDPGKS-MHZLTWQESA-N
MW504.58 g/mol
LogP4.88
Rot. Bonds13

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

benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate (PubChem CID 54468361) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
PubChem CID54468361
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-21(2)17-27(31-29(34)36-19-22-9-5-3-6-10-22)28(33)30-18-23(32)20-35-24-13-15-26(16-14-24)37-25-11-7-4-8-12-25/h3-16,21,27H,17-20H2,1-2H3,(H,30,33)(H,31,34)/t27-/m0/s1
InChIKeyXGOGCVLHKDPGKS-MHZLTWQESA-N
XLogP4.88
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)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-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
CID 20585994
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-[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)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10349293
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate (CID 54468361) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate?
The InChIKey is XGOGCVLHKDPGKS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N2O6/c1-21(2)17-27(31-29(34)36-19-22-9-5-3-6-10-22)28(33)30-18-23(32)20-35-24-13-15-26(16-14-24)37-25-11-7-4-8-12-25/h3-16,21,27H,17-20H2,1-2H3,(H,30,33)(H,31,34)/t27-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate has a molecular weight of 504.58 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 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-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 54468361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).