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

C28H30N2O4 — CID 67332259

IUPAC(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C28H30N2O4/c31-26(32)19-18-25(28(34)29-20-8-7-11-21-9-3-1-4-10-21)30-27(33)24-16-14-23(15-17-24)22-12-5-2-6-13-22/h1-6,9-10,12-17,25H,7-8,11,18-20H2,(H,29,34)(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyIPWOYKVDWILZCD-VWLOTQADSA-N
MW458.56 g/mol
LogP4.46
Rot. Bonds12

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

(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid (PubChem CID 67332259) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
PubChem CID67332259
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C28H30N2O4/c31-26(32)19-18-25(28(34)29-20-8-7-11-21-9-3-1-4-10-21)30-27(33)24-16-14-23(15-17-24)22-12-5-2-6-13-22/h1-6,9-10,12-17,25H,7-8,11,18-20H2,(H,29,34)(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyIPWOYKVDWILZCD-VWLOTQADSA-N
XLogP4.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(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
(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
(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
CID 68703753
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155235906
(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68702730

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid?
The IUPAC name of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid (CID 67332259) is (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid?
The canonical SMILES for (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCc1ccccc1.
What is the InChIKey of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid?
The InChIKey is IPWOYKVDWILZCD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O4/c31-26(32)19-18-25(28(34)29-20-8-7-11-21-9-3-1-4-10-21)30-27(33)24-16-14-23(15-17-24)22-12-5-2-6-13-22/h1-6,9-10,12-17,25H,7-8,11,18-20H2,(H,29,34)(H,30,33)(H,31,32)/t25-/m0/s1.
What are the key properties of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid?
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid is sourced from PubChem (CID 67332259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).