(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

C23H28N2O5 — CID 67334230

IUPAC(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCCO
InChIInChI=1S/C23H28N2O5/c26-16-6-2-5-15-24-23(30)20(13-14-21(27)28)25-22(29)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12,20,26H,2,5-6,13-16H2,(H,24,30)(H,25,29)(H,27,28)/t20-/m0/s1
InChIKeyAKEUOYUVUKLLAA-FQEVSTJZSA-N
MW412.49 g/mol
LogP2.60
Rot. Bonds12

About (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (PubChem CID 67334230) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
PubChem CID67334230
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCCO
InChIInChI=1S/C23H28N2O5/c26-16-6-2-5-15-24-23(30)20(13-14-21(27)28)25-22(29)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12,20,26H,2,5-6,13-16H2,(H,24,30)(H,25,29)(H,27,28)/t20-/m0/s1
InChIKeyAKEUOYUVUKLLAA-FQEVSTJZSA-N
XLogP2.60
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
CID 68703753
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopentan-2-yl]-4-phenylbenzamide
CID 11574190
N-(12-aminododecyl)-2-benzamidobutanediamide
CID 502144
(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
CID 69149554
ethane;6-hydroxy-1-(4-phenylphenyl)hexan-1-one
CID 142964448
(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (CID 67334230) is (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCCO.
What is the InChIKey of (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The InChIKey is AKEUOYUVUKLLAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O5/c26-16-6-2-5-15-24-23(30)20(13-14-21(27)28)25-22(29)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12,20,26H,2,5-6,13-16H2,(H,24,30)(H,25,29)(H,27,28)/t20-/m0/s1.
What are the key properties of (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 67334230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).