(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid

C32H46N2O4 — CID 10530040

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C32H46N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,16-19,26-28H,6-7,13-15,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t26-,27?,28-/m1/s1
InChIKeyIVVIGKFVPVPXEY-QBYFTLAFSA-N
MW522.73 g/mol
LogP5.58
Rot. Bonds15

About (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid (PubChem CID 10530040) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid
PubChem CID10530040
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C32H46N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,16-19,26-28H,6-7,13-15,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t26-,27?,28-/m1/s1
InChIKeyIVVIGKFVPVPXEY-QBYFTLAFSA-N
XLogP5.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

L-Phenylalanyl-L-phenylalanine
CID 6993090
(3S)-3-((2S)-2-((4S)-4-((3S)-3-acetamido-3-formamidopropanoic acid)-4-formamidobutanoic acid)-3-methylbutanamido)-4-oxo-7-phenylheptanoic acid
CID 9852052
Phenylalanylphenylalanine
CID 65104
(2s)-3-[(R)-{(1r)-1-[(N-Acetyl-L-Leucyl)amino]-2-Phenylethyl}(Hydroxy)phosphoryl]-2-Benzylpropanoic Acid
CID 112499887
N-(N-Acetyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine
CID 100135
Namalide
CID 56950254
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 445826
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 9810515
2-Benzyl-3-{[1-(2-acetamido-4-methylpentanamido)-2-phenylethyl](hydroxy)phosphoryl}propanoic acid
CID 24776232
N~2~-[3-(1,1':4',1''-Terphenyl-4-Yl)propanoyl]-L-Alpha-Glutamine
CID 57336493
3-(2-Cyclohexyl-1-phenethylcarbamoyl-ethylcarbamoyl)-6-p-tolyl-hexanoic acid
CID 9983687
(2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 24827784

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid (CID 10530040) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid is CCCCC(C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid?
The InChIKey is IVVIGKFVPVPXEY-QBYFTLAFSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-6-7-13-27(31(37)38)22-26(29(35)34-28(30(36)33-5)32(2,3)4)21-20-25-18-16-24(17-19-25)15-14-23-11-9-8-10-12-23/h8-12,16-19,26-28H,6-7,13-15,20-22H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t26-,27?,28-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid has a molecular weight of 522.73 g/mol, XLogP of 5.58, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(2-phenylethyl)phenyl]hexanoic acid is sourced from PubChem (CID 10530040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).