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

C33H47N3O5 — CID 10531005

IUPAC(2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C33H47N3O5/c1-8-9-10-27(32(40)41)21-26(29(37)35-28(30(38)34-5)33(2,3)4)16-13-22-11-14-23(15-12-22)24-17-19-25(20-18-24)31(39)36(6)7/h11-12,14-15,17-20,26-28H,8-10,13,16,21H2,1-7H3,(H,34,38)(H,35,37)(H,40,41)/t26-,27?,28-/m1/s1
InChIKeyMGIJXUJXJHNWQP-QBYFTLAFSA-N
MW565.76 g/mol
LogP5.16
Rot. Bonds14

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

(2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (PubChem CID 10531005) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is (2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]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-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
PubChem CID10531005
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC Name(2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C33H47N3O5/c1-8-9-10-27(32(40)41)21-26(29(37)35-28(30(38)34-5)33(2,3)4)16-13-22-11-14-23(15-12-22)24-17-19-25(20-18-24)31(39)36(6)7/h11-12,14-15,17-20,26-28H,8-10,13,16,21H2,1-7H3,(H,34,38)(H,35,37)(H,40,41)/t26-,27?,28-/m1/s1
InChIKeyMGIJXUJXJHNWQP-QBYFTLAFSA-N
XLogP5.16
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]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-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 10531005) is (2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]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-(dimethylcarbamoyl)phenyl]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-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is CCCCC(C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)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-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is MGIJXUJXJHNWQP-QBYFTLAFSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-8-9-10-27(32(40)41)21-26(29(37)35-28(30(38)34-5)33(2,3)4)16-13-22-11-14-23(15-12-22)24-17-19-25(20-18-24)31(39)36(6)7/h11-12,14-15,17-20,26-28H,8-10,13,16,21H2,1-7H3,(H,34,38)(H,35,37)(H,40,41)/t26-,27?,28-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
(2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 565.76 g/mol, XLogP of 5.16, 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-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 10531005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).