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

C30H42N2O5 — CID 10529720

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H42N2O5/c1-6-7-11-23(29(35)36)20-22(27(33)32-26(28(34)31-5)30(2,3)4)17-14-21-15-18-25(19-16-21)37-24-12-9-8-10-13-24/h8-10,12-13,15-16,18-19,22-23,26H,6-7,11,14,17,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t22-,23+,26-/m1/s1
InChIKeyXMKDGSRADZHPTC-MVERNJQCSA-N
MW510.68 g/mol
LogP5.59
Rot. Bonds14

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

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid (PubChem CID 10529720) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid
PubChem CID10529720
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H42N2O5/c1-6-7-11-23(29(35)36)20-22(27(33)32-26(28(34)31-5)30(2,3)4)17-14-21-15-18-25(19-16-21)37-24-12-9-8-10-13-24/h8-10,12-13,15-16,18-19,22-23,26H,6-7,11,14,17,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t22-,23+,26-/m1/s1
InChIKeyXMKDGSRADZHPTC-MVERNJQCSA-N
XLogP5.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-phenoxyphenyl)hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid (CID 10529720) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)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-phenoxyphenyl)hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid is CCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)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-phenoxyphenyl)hexanoic acid?
The InChIKey is XMKDGSRADZHPTC-MVERNJQCSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-6-7-11-23(29(35)36)20-22(27(33)32-26(28(34)31-5)30(2,3)4)17-14-21-15-18-25(19-16-21)37-24-12-9-8-10-13-24/h8-10,12-13,15-16,18-19,22-23,26H,6-7,11,14,17,20H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/t22-,23+,26-/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-phenoxyphenyl)hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-phenoxyphenyl)hexanoic acid has a molecular weight of 510.68 g/mol, XLogP of 5.59, 14 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-phenoxyphenyl)hexanoic acid is sourced from PubChem (CID 10529720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).