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

C31H43N3O5 — CID 11800528

IUPAC(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(C(N)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H43N3O5/c1-6-7-8-25(30(38)39)19-24(28(36)34-26(29(37)33-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27(32)35/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H2,32,35)(H,33,37)(H,34,36)(H,38,39)/t24-,25?,26-/m1/s1
InChIKeyLGJQFTJRPHIEEF-NCKFGJJNSA-N
MW537.70 g/mol
LogP4.56
Rot. Bonds14

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

(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (PubChem CID 11800528) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
PubChem CID11800528
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(C(N)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H43N3O5/c1-6-7-8-25(30(38)39)19-24(28(36)34-26(29(37)33-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27(32)35/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H2,32,35)(H,33,37)(H,34,36)(H,38,39)/t24-,25?,26-/m1/s1
InChIKeyLGJQFTJRPHIEEF-NCKFGJJNSA-N
XLogP4.56
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 11800528) is (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is CCCCC(C[C@@H](CCc1ccc(-c2ccc(C(N)=O)cc2)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-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is LGJQFTJRPHIEEF-NCKFGJJNSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-6-7-8-25(30(38)39)19-24(28(36)34-26(29(37)33-5)31(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-23(18-16-22)27(32)35/h9-10,12-13,15-18,24-26H,6-8,11,14,19H2,1-5H3,(H2,32,35)(H,33,37)(H,34,36)(H,38,39)/t24-,25?,26-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 537.70 g/mol, XLogP of 4.56, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 11800528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).