4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid

C48H44N4O11 — CID 161304298

IUPAC4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid
SMILESCC(C)Oc1c(CC(=O)c2ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)C(C)Oc4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Cc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C48H44N4O11/c1-27(2)62-45-35(16-21-38(44(45)57)41(54)22-29-6-12-34(13-7-29)48(60)61)24-40(53)32-10-4-30(5-11-32)23-42(55)39(25-43(50)56)52-47(59)33-14-17-36(18-15-33)51-46(58)28(3)63-37-19-8-31(26-49)9-20-37/h4-21,27-28,39,57H,22-25H2,1-3H3,(H2,50,56)(H,51,58)(H,52,59)(H,60,61)/t28?,39-/m0/s1
InChIKeyVIASIFTWNPUAIT-JRZSPRGFSA-N
MW852.90 g/mol
LogP5.79
Rot. Bonds20

About 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid

4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid (PubChem CID 161304298) has the molecular formula C48H44N4O11 and a molecular weight of 852.90 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid
PubChem CID161304298
Molecular FormulaC48H44N4O11
Molecular Weight852.90 g/mol
Exact Mass852.30
IUPAC Name4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid
SMILESCC(C)Oc1c(CC(=O)c2ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)C(C)Oc4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Cc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C48H44N4O11/c1-27(2)62-45-35(16-21-38(44(45)57)41(54)22-29-6-12-34(13-7-29)48(60)61)24-40(53)32-10-4-30(5-11-32)23-42(55)39(25-43(50)56)52-47(59)33-14-17-36(18-15-33)51-46(58)28(3)63-37-19-8-31(26-49)9-20-37/h4-21,27-28,39,57H,22-25H2,1-3H3,(H2,50,56)(H,51,58)(H,52,59)(H,60,61)/t28?,39-/m0/s1
InChIKeyVIASIFTWNPUAIT-JRZSPRGFSA-N
XLogP5.79
TPSA252.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid 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-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid
CID 161201767
4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112
2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
CID 146663125
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663107
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663113
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931792
prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate
CID 152924264
prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 142533823
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931786
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487246
(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 146663072
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid (CID 161304298) is 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid is CC(C)Oc1c(CC(=O)c2ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)C(C)Oc4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Cc2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid?
The InChIKey is VIASIFTWNPUAIT-JRZSPRGFSA-N. The full InChI is InChI=1S/C48H44N4O11/c1-27(2)62-45-35(16-21-38(44(45)57)41(54)22-29-6-12-34(13-7-29)48(60)61)24-40(53)32-10-4-30(5-11-32)23-42(55)39(25-43(50)56)52-47(59)33-14-17-36(18-15-33)51-46(58)28(3)63-37-19-8-31(26-49)9-20-37/h4-21,27-28,39,57H,22-25H2,1-3H3,(H2,50,56)(H,51,58)(H,52,59)(H,60,61)/t28?,39-/m0/s1.
What are the key properties of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid?
4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid has a molecular weight of 852.90 g/mol, XLogP of 5.79, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 161304298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).