(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

C47H52N3O10P — CID 147614042

IUPAC(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
SMILESNCCCCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)Cc1ccc2ccccc2c1)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C47H52N3O10P/c48-24-10-9-17-38(45(53)50-43(47(55)56)29-34-19-22-41(23-20-34)60-61(57,58)59)31-44(52)42(28-33-13-5-2-6-14-33)49-46(54)39(25-32-11-3-1-4-12-32)30-40(51)27-35-18-21-36-15-7-8-16-37(36)26-35/h1-8,11-16,18-23,26,38-39,42-43H,9-10,17,24-25,27-31,48H2,(H,49,54)(H,50,53)(H,55,56)(H2,57,58,59)/t38?,39-,42+,43+/m1/s1
InChIKeyGCOCGKRFHITHBD-WLRHCCMASA-N
MW849.92 g/mol
LogP5.92
Rot. Bonds24

About (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 147614042) has the molecular formula C47H52N3O10P and a molecular weight of 849.92 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
PubChem CID147614042
Molecular FormulaC47H52N3O10P
Molecular Weight849.92 g/mol
Exact Mass849.34
IUPAC Name(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
SMILESNCCCCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)Cc1ccc2ccccc2c1)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C47H52N3O10P/c48-24-10-9-17-38(45(53)50-43(47(55)56)29-34-19-22-41(23-20-34)60-61(57,58)59)31-44(52)42(28-33-13-5-2-6-14-33)49-46(54)39(25-32-11-3-1-4-12-32)30-40(51)27-35-18-21-36-15-7-8-16-37(36)26-35/h1-8,11-16,18-23,26,38-39,42-43H,9-10,17,24-25,27-31,48H2,(H,49,54)(H,50,53)(H,55,56)(H2,57,58,59)/t38?,39-,42+,43+/m1/s1
InChIKeyGCOCGKRFHITHBD-WLRHCCMASA-N
XLogP5.92
TPSA222.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.92
LogP ≤ 55.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 162451282
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
CID 163684061
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
CID 144944983
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide
CID 159347972
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
CID 160818875
2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 126558116
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (CID 147614042) is (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is NCCCCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)Cc1ccc2ccccc2c1)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The InChIKey is GCOCGKRFHITHBD-WLRHCCMASA-N. The full InChI is InChI=1S/C47H52N3O10P/c48-24-10-9-17-38(45(53)50-43(47(55)56)29-34-19-22-41(23-20-34)60-61(57,58)59)31-44(52)42(28-33-13-5-2-6-14-33)49-46(54)39(25-32-11-3-1-4-12-32)30-40(51)27-35-18-21-36-15-7-8-16-37(36)26-35/h1-8,11-16,18-23,26,38-39,42-43H,9-10,17,24-25,27-31,48H2,(H,49,54)(H,50,53)(H,55,56)(H2,57,58,59)/t38?,39-,42+,43+/m1/s1.
What are the key properties of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 849.92 g/mol, XLogP of 5.92, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 147614042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).