benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C35H37N3O5 — CID 18517739

IUPACbenzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCc1ccccc1)C(O)c1nc2cc3ccccc3cc2o1
InChIInChI=1S/C35H37N3O5/c1-23(2)19-30(38-35(41)42-22-25-13-7-4-8-14-25)33(40)36-28(18-17-24-11-5-3-6-12-24)32(39)34-37-29-20-26-15-9-10-16-27(26)21-31(29)43-34/h3-16,20-21,23,28,30,32,39H,17-19,22H2,1-2H3,(H,36,40)(H,38,41)
InChIKeyMGYXGFMSFFBIPY-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.47
Rot. Bonds12

About benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18517739) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18517739
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC Namebenzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCc1ccccc1)C(O)c1nc2cc3ccccc3cc2o1
InChIInChI=1S/C35H37N3O5/c1-23(2)19-30(38-35(41)42-22-25-13-7-4-8-14-25)33(40)36-28(18-17-24-11-5-3-6-12-24)32(39)34-37-29-20-26-15-9-10-16-27(26)21-31(29)43-34/h3-16,20-21,23,28,30,32,39H,17-19,22H2,1-2H3,(H,36,40)(H,38,41)
InChIKeyMGYXGFMSFFBIPY-UHFFFAOYSA-N
XLogP6.47
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961342
methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
CID 59070128
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
benzyl N-[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138753088
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
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
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18517739) is benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCc1ccccc1)C(O)c1nc2cc3ccccc3cc2o1.
What is the InChIKey of benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MGYXGFMSFFBIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-23(2)19-30(38-35(41)42-22-25-13-7-4-8-14-25)33(40)36-28(18-17-24-11-5-3-6-12-24)32(39)34-37-29-20-26-15-9-10-16-27(26)21-31(29)43-34/h3-16,20-21,23,28,30,32,39H,17-19,22H2,1-2H3,(H,36,40)(H,38,41).
What are the key properties of benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18517739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).