2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid

C38H49N3O7 — CID 67480768

IUPAC2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)O)C(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C38H49N3O7/c1-5-6-9-22-33(43)41-38(30(26-42)25-39-36(47)48-37(2,3)4,24-29-20-14-15-21-31(29)28-18-12-8-13-19-28)35(46)40-32(34(44)45)23-27-16-10-7-11-17-27/h7-8,10-21,30,32,42H,5-6,9,22-26H2,1-4H3,(H,39,47)(H,40,46)(H,41,43)(H,44,45)
InChIKeyDCNGQZVWKKCQJK-UHFFFAOYSA-N
MW659.82 g/mol
LogP5.28
Rot. Bonds17

About 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid

2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 67480768) has the molecular formula C38H49N3O7 and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
PubChem CID67480768
Molecular FormulaC38H49N3O7
Molecular Weight659.82 g/mol
Exact Mass659.36
IUPAC Name2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)O)C(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C38H49N3O7/c1-5-6-9-22-33(43)41-38(30(26-42)25-39-36(47)48-37(2,3)4,24-29-20-14-15-21-31(29)28-18-12-8-13-19-28)35(46)40-32(34(44)45)23-27-16-10-7-11-17-27/h7-8,10-21,30,32,42H,5-6,9,22-26H2,1-4H3,(H,39,47)(H,40,46)(H,41,43)(H,44,45)
InChIKeyDCNGQZVWKKCQJK-UHFFFAOYSA-N
XLogP5.28
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate
CID 67718946
methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
CID 70056230
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 70057598
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
CID 67718962
tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate
CID 57246463
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid (CID 67480768) is 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid is CCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)O)C(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DCNGQZVWKKCQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O7/c1-5-6-9-22-33(43)41-38(30(26-42)25-39-36(47)48-37(2,3)4,24-29-20-14-15-21-31(29)28-18-12-8-13-19-28)35(46)40-32(34(44)45)23-27-16-10-7-11-17-27/h7-8,10-21,30,32,42H,5-6,9,22-26H2,1-4H3,(H,39,47)(H,40,46)(H,41,43)(H,44,45).
What are the key properties of 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid?
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 659.82 g/mol, XLogP of 5.28, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67480768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).