methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

C35H37ClN2O4 — CID 68862040

IUPACmethyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
SMILESCCCC(C)CNc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C35H37ClN2O4/c1-4-10-24(2)23-37-31-20-19-27(36)22-30(31)34(39)38-32(35(40)41-3)21-25-15-17-26(18-16-25)29-13-8-9-14-33(29)42-28-11-6-5-7-12-28/h5-9,11-20,22,24,32,37H,4,10,21,23H2,1-3H3,(H,38,39)/t24?,32-/m0/s1
InChIKeyBTGULELQTOYOAS-TWAVRPEISA-N
MW585.14 g/mol
LogP8.16
Rot. Bonds13

About methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (PubChem CID 68862040) has the molecular formula C35H37ClN2O4 and a molecular weight of 585.14 g/mol. Its IUPAC name is methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
PubChem CID68862040
Molecular FormulaC35H37ClN2O4
Molecular Weight585.14 g/mol
Exact Mass584.24
IUPAC Namemethyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
SMILESCCCC(C)CNc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C35H37ClN2O4/c1-4-10-24(2)23-37-31-20-19-27(36)22-30(31)34(39)38-32(35(40)41-3)21-25-15-17-26(18-16-25)29-13-8-9-14-33(29)42-28-11-6-5-7-12-28/h5-9,11-20,22,24,32,37H,4,10,21,23H2,1-3H3,(H,38,39)/t24?,32-/m0/s1
InChIKeyBTGULELQTOYOAS-TWAVRPEISA-N
XLogP8.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.14
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate 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 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
(2S)-2-[[3,5-dichloro-2-(2-methylbutylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717727
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717979
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 87913267
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (CID 68862040) is methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is CCCC(C)CNc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
The InChIKey is BTGULELQTOYOAS-TWAVRPEISA-N. The full InChI is InChI=1S/C35H37ClN2O4/c1-4-10-24(2)23-37-31-20-19-27(36)22-30(31)34(39)38-32(35(40)41-3)21-25-15-17-26(18-16-25)29-13-8-9-14-33(29)42-28-11-6-5-7-12-28/h5-9,11-20,22,24,32,37H,4,10,21,23H2,1-3H3,(H,38,39)/t24?,32-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate has a molecular weight of 585.14 g/mol, XLogP of 8.16, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 68862040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).