benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate

C27H33N3O5 — CID 10005341

IUPACbenzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(O[C@@H]2NC(=O)[C@H]2NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H33N3O5/c1-18-9-8-14-21(15-18)35-26-23(25(32)30-26)29-24(31)22(16-19-10-4-2-5-11-19)28-27(33)34-17-20-12-6-3-7-13-20/h3,6-9,12-15,19,22-23,26H,2,4-5,10-11,16-17H2,1H3,(H,28,33)(H,29,31)(H,30,32)/t22-,23+,26-/m0/s1
InChIKeyIHKTUIPPJZXCCD-ZEVJAHDQSA-N
MW479.58 g/mol
LogP3.58
Rot. Bonds9

About benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10005341) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10005341
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namebenzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(O[C@@H]2NC(=O)[C@H]2NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H33N3O5/c1-18-9-8-14-21(15-18)35-26-23(25(32)30-26)29-24(31)22(16-19-10-4-2-5-11-19)28-27(33)34-17-20-12-6-3-7-13-20/h3,6-9,12-15,19,22-23,26H,2,4-5,10-11,16-17H2,1H3,(H,28,33)(H,29,31)(H,30,32)/t22-,23+,26-/m0/s1
InChIKeyIHKTUIPPJZXCCD-ZEVJAHDQSA-N
XLogP3.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-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-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70097158
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
CID 18392500
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10005341) is benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(O[C@@H]2NC(=O)[C@H]2NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IHKTUIPPJZXCCD-ZEVJAHDQSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18-9-8-14-21(15-18)35-26-23(25(32)30-26)29-24(31)22(16-19-10-4-2-5-11-19)28-27(33)34-17-20-12-6-3-7-13-20/h3,6-9,12-15,19,22-23,26H,2,4-5,10-11,16-17H2,1H3,(H,28,33)(H,29,31)(H,30,32)/t22-,23+,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10005341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).