benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate

C27H37N3O6 — CID 123182658

IUPACbenzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate
SMILESCC(CC(C)NC(=O)CNC(=O)OCc1ccccc1)CC(O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H37N3O6/c1-19(15-24(31)21(3)30-27(34)36-18-23-12-8-5-9-13-23)14-20(2)29-25(32)16-28-26(33)35-17-22-10-6-4-7-11-22/h4-13,19-21,24,31H,14-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
InChIKeyZSGRTRJZIMSBFO-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.51
Rot. Bonds13

About benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate

benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate (PubChem CID 123182658) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate
PubChem CID123182658
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Namebenzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate
SMILESCC(CC(C)NC(=O)CNC(=O)OCc1ccccc1)CC(O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H37N3O6/c1-19(15-24(31)21(3)30-27(34)36-18-23-12-8-5-9-13-23)14-20(2)29-25(32)16-28-26(33)35-17-22-10-6-4-7-11-22/h4-13,19-21,24,31H,14-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
InChIKeyZSGRTRJZIMSBFO-UHFFFAOYSA-N
XLogP3.51
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-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-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10804650
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl N-[(2R,3R)-3-hydroxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 123232862
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate (CID 123182658) is benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate is CC(CC(C)NC(=O)CNC(=O)OCc1ccccc1)CC(O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate?
The InChIKey is ZSGRTRJZIMSBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-19(15-24(31)21(3)30-27(34)36-18-23-12-8-5-9-13-23)14-20(2)29-25(32)16-28-26(33)35-17-22-10-6-4-7-11-22/h4-13,19-21,24,31H,14-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,34).
What are the key properties of benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate?
benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-hydroxy-5-methyl-7-[[2-(phenylmethoxycarbonylamino)acetyl]amino]octan-2-yl]carbamate is sourced from PubChem (CID 123182658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).