methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H45ClN4O5 — CID 91445668

IUPACmethyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1C)C(C)(C)C
InChIInChI=1S/C39H45ClN4O5/c1-25-30(14-11-15-31(25)40)36(46)43-33(23-26-12-7-6-8-13-26)34(45)24-29(42-37(47)35(39(2,3)4)44-38(48)49-5)22-27-17-19-28(20-18-27)32-16-9-10-21-41-32/h6-21,29,33-35,45H,22-24H2,1-5H3,(H,42,47)(H,43,46)(H,44,48)/t29-,33-,34-,35+/m0/s1
InChIKeyYFSKFOWHWQDFCG-JDWBXWLOSA-N
MW685.27 g/mol
LogP6.30
Rot. Bonds13

About methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91445668) has the molecular formula C39H45ClN4O5 and a molecular weight of 685.27 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID91445668
Molecular FormulaC39H45ClN4O5
Molecular Weight685.27 g/mol
Exact Mass684.31
IUPAC Namemethyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1C)C(C)(C)C
InChIInChI=1S/C39H45ClN4O5/c1-25-30(14-11-15-31(25)40)36(46)43-33(23-26-12-7-6-8-13-26)34(45)24-29(42-37(47)35(39(2,3)4)44-38(48)49-5)22-27-17-19-28(20-18-27)32-16-9-10-21-41-32/h6-21,29,33-35,45H,22-24H2,1-5H3,(H,42,47)(H,43,46)(H,44,48)/t29-,33-,34-,35+/m0/s1
InChIKeyYFSKFOWHWQDFCG-JDWBXWLOSA-N
XLogP6.30
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.27
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-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

methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76900954
methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[(4-methoxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11479455
[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388146
[2-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388145
methyl N-[(2R)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 91534560
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86726188
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533
[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-[4-(5-methyl-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]carbamic acid
CID 68792783
[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate
CID 67408147
methyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67406599
methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68509613
[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid
CID 67406731

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91445668) is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YFSKFOWHWQDFCG-JDWBXWLOSA-N. The full InChI is InChI=1S/C39H45ClN4O5/c1-25-30(14-11-15-31(25)40)36(46)43-33(23-26-12-7-6-8-13-26)34(45)24-29(42-37(47)35(39(2,3)4)44-38(48)49-5)22-27-17-19-28(20-18-27)32-16-9-10-21-41-32/h6-21,29,33-35,45H,22-24H2,1-5H3,(H,42,47)(H,43,46)(H,44,48)/t29-,33-,34-,35+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 685.27 g/mol, XLogP of 6.30, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[(3-chloro-2-methylbenzoyl)amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91445668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).