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

C31H44N2O5 — CID 10697393

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H44N2O5/c1-6-7-13-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)17-14-22-15-18-26(19-16-22)38-21-23-11-9-8-10-12-23/h8-12,15-16,18-19,24-25,27H,6-7,13-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25?,27-/m1/s1
InChIKeyJJIIYULDEGYNEW-PTYBVJFYSA-N
MW524.70 g/mol
LogP5.37
Rot. Bonds15

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

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid (PubChem CID 10697393) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid
PubChem CID10697393
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H44N2O5/c1-6-7-13-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)17-14-22-15-18-26(19-16-22)38-21-23-11-9-8-10-12-23/h8-12,15-16,18-19,24-25,27H,6-7,13-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25?,27-/m1/s1
InChIKeyJJIIYULDEGYNEW-PTYBVJFYSA-N
XLogP5.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

KH064
CID 446400
SL422
CID 10344307
6-[{(2s)-2-Amino-3-[4-(Benzyloxy)phenyl]propyl}(Hydroxy)amino]-6-Oxohexanoic Acid)
CID 23644581
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
[1-Benzyl-3-(8-Sec-Butyl-7,10-Dioxo-2-Oxa-6,9-Diaza-Bicyclo[11.2.2] Heptadeca-1(16),13(17),14-Trien-11-Ylamino)-2-Hydroxy-Propyl]-Carbamic Acid Tert-Butyl Ester
CID 444481
benzyl N-[(1S)-1-{[(1S)-2-[4-(tert-butoxy)phenyl]-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648417
(9s,12s)-9-(1-Methylethyl)-N-[(8s,11s)-8-[(1s)-1-Methylpropyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]heptadeca-1(15),13,16-Trien-11-Yl]-7,10-Dioxo-2-Oxa-8,11-Diazabicyclo[12.2.2]octadeca-1(16),14,17-Triene-12-Carboxamide
CID 24755475
Cbz-Ala-Gly-Glu-Ala-Ala(cPent)(cPent)-Tyr-Glu-NH2
CID 127020991
Cbz-Ala-Gly-Glu-Ala-Leu-Tyr-Glu-NH2
CID 129011272
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611

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-phenylmethoxyphenyl)hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid (CID 10697393) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid is CCCCC(C[C@@H](CCc1ccc(OCc2ccccc2)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-phenylmethoxyphenyl)hexanoic acid?
The InChIKey is JJIIYULDEGYNEW-PTYBVJFYSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-6-7-13-25(30(36)37)20-24(28(34)33-27(29(35)32-5)31(2,3)4)17-14-22-15-18-26(19-16-22)38-21-23-11-9-8-10-12-23/h8-12,15-16,18-19,24-25,27H,6-7,13-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t24-,25?,27-/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-phenylmethoxyphenyl)hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylmethoxyphenyl)hexanoic acid has a molecular weight of 524.70 g/mol, XLogP of 5.37, 15 rotatable bonds, 3 hydrogen bond donors, and 4 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-phenylmethoxyphenyl)hexanoic acid is sourced from PubChem (CID 10697393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).