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

C32H45N3O5 — CID 135553895

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

(2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid (PubChem CID 135553895) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
• PubChem CID: 135553895
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
• SMILES: CCCCC(C[C@H](CCc1ccc(-c2ccc(C(=O)NC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H45N3O5/c1-7-8-9-26(31(39)40)20-25(29(37)35-27(30(38)34-6)32(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-24(19-17-23)28(36)33-5/h10-11,13-14,16-19,25-27H,7-9,12,15,20H2,1-6H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/t25-,26?,27+/m0/s1
• InChIKey: DZJGNVNCJWKZRX-DRXLFZDCSA-N
• XLogP: 4.82
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid?

The IUPAC name of (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid (CID 135553895) is (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid.

What is the SMILES notation for (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid?

The canonical SMILES for (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid is CCCCC(C[C@H](CCc1ccc(-c2ccc(C(=O)NC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid?

The InChIKey is DZJGNVNCJWKZRX-DRXLFZDCSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-7-8-9-26(31(39)40)20-25(29(37)35-27(30(38)34-6)32(2,3)4)15-12-21-10-13-22(14-11-21)23-16-18-24(19-17-23)28(36)33-5/h10-11,13-14,16-19,25-27H,7-9,12,15,20H2,1-6H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/t25-,26?,27+/m0/s1.

What are the key properties of (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid?

(2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid has a molecular weight of 551.73 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid is sourced from PubChem (CID 135553895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).