[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid

C39H51N4O6P — CID 70079857

IUPAC[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid
SMILESCC(C)C[C@@H](C(=O)Nc1ccccc1)N(CP(=O)(O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)CCCc1ccccc1
InChIInChI=1S/C39H51N4O6P/c1-30(2)28-35(38(46)41-33-21-10-5-11-22-33)43(36(44)24-14-18-31-16-6-3-7-17-31)29-50(48,49)27-13-12-25-40-37(45)34-23-15-26-42(34)39(47)32-19-8-4-9-20-32/h3-11,16-17,19-22,30,34-35H,12-15,18,23-29H2,1-2H3,(H,40,45)(H,41,46)(H,48,49)/t34-,35-/m0/s1
InChIKeyBOBVFMHBRNAZGT-PXLJZGITSA-N
MW702.83 g/mol
LogP6.32
Rot. Bonds18

About [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid

[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid (PubChem CID 70079857) has the molecular formula C39H51N4O6P and a molecular weight of 702.83 g/mol. Its IUPAC name is [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid.

Molecular Properties

Compound Name[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid
PubChem CID70079857
Molecular FormulaC39H51N4O6P
Molecular Weight702.83 g/mol
Exact Mass702.35
IUPAC Name[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid
SMILESCC(C)C[C@@H](C(=O)Nc1ccccc1)N(CP(=O)(O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)CCCc1ccccc1
InChIInChI=1S/C39H51N4O6P/c1-30(2)28-35(38(46)41-33-21-10-5-11-22-33)43(36(44)24-14-18-31-16-6-3-7-17-31)29-50(48,49)27-13-12-25-40-37(45)34-23-15-26-42(34)39(47)32-19-8-4-9-20-32/h3-11,16-17,19-22,30,34-35H,12-15,18,23-29H2,1-2H3,(H,40,45)(H,41,46)(H,48,49)/t34-,35-/m0/s1
InChIKeyBOBVFMHBRNAZGT-PXLJZGITSA-N
XLogP6.32
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid
CID 54426323
[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864088
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
1-[3-[(3-methylbenzoyl)amino]benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815932
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
(2S)-2-[[[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl]-methoxyphosphoryl]methyl-(4-phenylbutanoyl)amino]-4-methyl-N-phenylpentanimidate
CID 86751429
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
1-benzoyl-N-[2-(diethylamino)-4-methylpentyl]pyrrolidine-2-carboxamide
CID 112823538
(2R)-N-(3-benzamidopropyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720594
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729848

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid?
The IUPAC name of [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid (CID 70079857) is [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid.
What is the SMILES notation for [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid?
The canonical SMILES for [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid is CC(C)C[C@@H](C(=O)Nc1ccccc1)N(CP(=O)(O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)CCCc1ccccc1.
What is the InChIKey of [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid?
The InChIKey is BOBVFMHBRNAZGT-PXLJZGITSA-N. The full InChI is InChI=1S/C39H51N4O6P/c1-30(2)28-35(38(46)41-33-21-10-5-11-22-33)43(36(44)24-14-18-31-16-6-3-7-17-31)29-50(48,49)27-13-12-25-40-37(45)34-23-15-26-42(34)39(47)32-19-8-4-9-20-32/h3-11,16-17,19-22,30,34-35H,12-15,18,23-29H2,1-2H3,(H,40,45)(H,41,46)(H,48,49)/t34-,35-/m0/s1.
What are the key properties of [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid?
[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid has a molecular weight of 702.83 g/mol, XLogP of 6.32, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid is sourced from PubChem (CID 70079857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).