(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid

C35H36N2O7 — CID 67333871

IUPAC(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
SMILESCOc1cc(OC)cc(OCc2cccc(-c3ccc(C(=O)N(Cc4cccc(C)c4)[C@@H](CCC(=O)O)C(N)=O)cc3)c2)c1
InChIInChI=1S/C35H36N2O7/c1-23-6-4-7-24(16-23)21-37(32(34(36)40)14-15-33(38)39)35(41)27-12-10-26(11-13-27)28-9-5-8-25(17-28)22-44-31-19-29(42-2)18-30(20-31)43-3/h4-13,16-20,32H,14-15,21-22H2,1-3H3,(H2,36,40)(H,38,39)/t32-/m0/s1
InChIKeyDMDDFQMUEBMIDA-YTTGMZPUSA-N
MW596.68 g/mol
LogP5.62
Rot. Bonds14

About (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid (PubChem CID 67333871) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
PubChem CID67333871
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Name(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
SMILESCOc1cc(OC)cc(OCc2cccc(-c3ccc(C(=O)N(Cc4cccc(C)c4)[C@@H](CCC(=O)O)C(N)=O)cc3)c2)c1
InChIInChI=1S/C35H36N2O7/c1-23-6-4-7-24(16-23)21-37(32(34(36)40)14-15-33(38)39)35(41)27-12-10-26(11-13-27)28-9-5-8-25(17-28)22-44-31-19-29(42-2)18-30(20-31)43-3/h4-13,16-20,32H,14-15,21-22H2,1-3H3,(H2,36,40)(H,38,39)/t32-/m0/s1
InChIKeyDMDDFQMUEBMIDA-YTTGMZPUSA-N
XLogP5.62
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
CID 69016770
(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67333902
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(3-methylphenyl)methyl]benzamide
CID 118246688
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
(2R)-2-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]butanamide
CID 163564541
6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70696708
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-propan-2-ylbenzamide
CID 46989736
(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 67333993
3-methoxy-4-[(3-methylphenyl)methoxy]benzamide
CID 6460672
(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91397907
N-(2-amino-2-oxo-1-phenylethyl)-3-hydroxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 118246798

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid (CID 67333871) is (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid is COc1cc(OC)cc(OCc2cccc(-c3ccc(C(=O)N(Cc4cccc(C)c4)[C@@H](CCC(=O)O)C(N)=O)cc3)c2)c1.
What is the InChIKey of (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid?
The InChIKey is DMDDFQMUEBMIDA-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-23-6-4-7-24(16-23)21-37(32(34(36)40)14-15-33(38)39)35(41)27-12-10-26(11-13-27)28-9-5-8-25(17-28)22-44-31-19-29(42-2)18-30(20-31)43-3/h4-13,16-20,32H,14-15,21-22H2,1-3H3,(H2,36,40)(H,38,39)/t32-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid has a molecular weight of 596.68 g/mol, XLogP of 5.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67333871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).