(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid

C31H45N3O4 — CID 10697378

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H45N3O4/c1-6-8-10-25(30(37)38)21-24(16-15-23-13-11-22(9-7-2)12-14-23)28(35)34-27(31(3,4)5)29(36)33-26-17-19-32-20-18-26/h11-14,17-20,24-25,27H,6-10,15-16,21H2,1-5H3,(H,34,35)(H,37,38)(H,32,33,36)/t24-,25?,27-/m1/s1
InChIKeyYQJZTTJHPABLHV-PTYBVJFYSA-N
MW523.72 g/mol
LogP6.03
Rot. Bonds15

About (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid (PubChem CID 10697378) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid
PubChem CID10697378
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H45N3O4/c1-6-8-10-25(30(37)38)21-24(16-15-23-13-11-22(9-7-2)12-14-23)28(35)34-27(31(3,4)5)29(36)33-26-17-19-32-20-18-26/h11-14,17-20,24-25,27H,6-10,15-16,21H2,1-5H3,(H,34,35)(H,37,38)(H,32,33,36)/t24-,25?,27-/m1/s1
InChIKeyYQJZTTJHPABLHV-PTYBVJFYSA-N
XLogP6.03
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 9953718
CID 9953718
CID 10433382
CID 10433382
CID 85141621
CID 85141621
CID 2738272
CID 2738272
CID 2738302
CID 2738302
CID 9907082
CID 9907082
CID 12986821
CID 12986821
CID 44334182
CID 44334182
CID 44334306
CID 44334306
CID 44348879
CID 44348879
CID 44366527
CID 44366527
CID 44459610
CID 44459610

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid (CID 10697378) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid.
What is the SMILES notation for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid is CCCCC(C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid?
The InChIKey is YQJZTTJHPABLHV-PTYBVJFYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-6-8-10-25(30(37)38)21-24(16-15-23-13-11-22(9-7-2)12-14-23)28(35)34-27(31(3,4)5)29(36)33-26-17-19-32-20-18-26/h11-14,17-20,24-25,27H,6-10,15-16,21H2,1-5H3,(H,34,35)(H,37,38)(H,32,33,36)/t24-,25?,27-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid has a molecular weight of 523.72 g/mol, XLogP of 6.03, 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-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoic acid is sourced from PubChem (CID 10697378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).