(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

C27H28N2O6 — CID 67333080

IUPAC(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESCOc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H28N2O6/c1-34-23-14-8-18(16-24(23)35-2)17-28-27(33)22(13-15-25(30)31)29-26(32)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-12,14,16,22H,13,15,17H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t22-/m0/s1
InChIKeyRHJZVXOVVHGKSL-QFIPXVFZSA-N
MW476.53 g/mol
LogP3.65
Rot. Bonds11

About (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (PubChem CID 67333080) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
PubChem CID67333080
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESCOc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H28N2O6/c1-34-23-14-8-18(16-24(23)35-2)17-28-27(33)22(13-15-25(30)31)29-26(32)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-12,14,16,22H,13,15,17H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t22-/m0/s1
InChIKeyRHJZVXOVVHGKSL-QFIPXVFZSA-N
XLogP3.65
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid with MolForge

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Related Compounds

4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68702730
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312
(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68704367
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538456
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (CID 67333080) is (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC.
What is the InChIKey of (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The InChIKey is RHJZVXOVVHGKSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-34-23-14-8-18(16-24(23)35-2)17-28-27(33)22(13-15-25(30)31)29-26(32)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-12,14,16,22H,13,15,17H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t22-/m0/s1.
What are the key properties of (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 67333080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).