benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C39H48N4O7 — CID 174178712

IUPACbenzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N(C(=O)N[C@H](C)C4CCCCC4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C39H48N4O7/c1-26(30-14-10-7-11-15-30)41-37(46)43-34(36(45)49-25-28-12-8-6-9-13-28)32(35(43)44)22-29-20-21-40-33(23-29)42(38(47)50-39(2,3)4)24-27-16-18-31(48-5)19-17-27/h6,8-9,12-13,16-21,23,26,30,32,34H,7,10-11,14-15,22,24-25H2,1-5H3,(H,41,46)/t26-,32?,34+/m1/s1
InChIKeyHJTDNNFMWNYMJW-WNQGNDJCSA-N
MW684.83 g/mol
LogP6.82
Rot. Bonds11

About benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 174178712) has the molecular formula C39H48N4O7 and a molecular weight of 684.83 g/mol. Its IUPAC name is benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID174178712
Molecular FormulaC39H48N4O7
Molecular Weight684.83 g/mol
Exact Mass684.35
IUPAC Namebenzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N(C(=O)N[C@H](C)C4CCCCC4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C39H48N4O7/c1-26(30-14-10-7-11-15-30)41-37(46)43-34(36(45)49-25-28-12-8-6-9-13-28)32(35(43)44)22-29-20-21-40-33(23-29)42(38(47)50-39(2,3)4)24-27-16-18-31(48-5)19-17-27/h6,8-9,12-13,16-21,23,26,30,32,34H,7,10-11,14-15,22,24-25H2,1-5H3,(H,41,46)/t26-,32?,34+/m1/s1
InChIKeyHJTDNNFMWNYMJW-WNQGNDJCSA-N
XLogP6.82
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate 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

(4-methoxyphenyl)methyl (2S)-1-[(3S)-3-cyclohexylbutanoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 163687938
(2S,3S)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153952
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(2-phenylpyrrolidine-1-carbonyl)azetidine-2-carboxylate
CID 139549037
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-(3-naphthalen-2-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 139549072
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate
CID 139549080
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylate
CID 155788276
tert-butyl N-[4-[[(2S,3R)-1-[[(R)-cyclopropyl(phenyl)methyl]carbamoyl]-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169221
tert-butyl N-[4-[[(2S,3R)-2-(ethylcarbamoyl)-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 142386729
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 135169126
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-(3-naphthalen-2-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
CID 155788269
tert-butyl N-[4-[[(3R)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300382
tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300612

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 174178712) is benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N(C(=O)N[C@H](C)C4CCCCC4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1.
What is the InChIKey of benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is HJTDNNFMWNYMJW-WNQGNDJCSA-N. The full InChI is InChI=1S/C39H48N4O7/c1-26(30-14-10-7-11-15-30)41-37(46)43-34(36(45)49-25-28-12-8-6-9-13-28)32(35(43)44)22-29-20-21-40-33(23-29)42(38(47)50-39(2,3)4)24-27-16-18-31(48-5)19-17-27/h6,8-9,12-13,16-21,23,26,30,32,34H,7,10-11,14-15,22,24-25H2,1-5H3,(H,41,46)/t26-,32?,34+/m1/s1.
What are the key properties of benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 684.83 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 174178712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).