(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid

C32H43F3N3O9P — CID 10747303

IUPAC(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H43F3N3O9P/c1-3-5-7-19-38(20-8-6-4-2)31(43)26(17-18-28(39)40)36-30(42)27(21-22-9-15-25(16-10-22)47-48(44,45)46)37-29(41)23-11-13-24(14-12-23)32(33,34)35/h9-16,26-27H,3-8,17-21H2,1-2H3,(H,36,42)(H,37,41)(H,39,40)(H2,44,45,46)/t26-,27-/m0/s1
InChIKeyWCUHKCCFNMZDPR-SVBPBHIXSA-N
MW701.68 g/mol
LogP5.08
Rot. Bonds20

About (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid

(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 10747303) has the molecular formula C32H43F3N3O9P and a molecular weight of 701.68 g/mol. Its IUPAC name is (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid
PubChem CID10747303
Molecular FormulaC32H43F3N3O9P
Molecular Weight701.68 g/mol
Exact Mass701.27
IUPAC Name(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H43F3N3O9P/c1-3-5-7-19-38(20-8-6-4-2)31(43)26(17-18-28(39)40)36-30(42)27(21-22-9-15-25(16-10-22)47-48(44,45)46)37-29(41)23-11-13-24(14-12-23)32(33,34)35/h9-16,26-27H,3-8,17-21H2,1-2H3,(H,36,42)(H,37,41)(H,39,40)(H2,44,45,46)/t26-,27-/m0/s1
InChIKeyWCUHKCCFNMZDPR-SVBPBHIXSA-N
XLogP5.08
TPSA182.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid (CID 10747303) is (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid is CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is WCUHKCCFNMZDPR-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H43F3N3O9P/c1-3-5-7-19-38(20-8-6-4-2)31(43)26(17-18-28(39)40)36-30(42)27(21-22-9-15-25(16-10-22)47-48(44,45)46)37-29(41)23-11-13-24(14-12-23)32(33,34)35/h9-16,26-27H,3-8,17-21H2,1-2H3,(H,36,42)(H,37,41)(H,39,40)(H2,44,45,46)/t26-,27-/m0/s1.
What are the key properties of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid?
(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 701.68 g/mol, XLogP of 5.08, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-3-(4-phosphonooxyphenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 10747303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).