(E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C33H46N2O4 — CID 11785946

About (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 11785946) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 11785946
• Molecular Formula: C33H46N2O4
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.35
• IUPAC Name: (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(Cc1ccccc1)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H46N2O4/c1-22(2)27(20-23(3)31(38)39)35(9)30(37)28(32(4,5)6)34-29(36)26(21-24-16-12-10-13-17-24)33(7,8)25-18-14-11-15-19-25/h10-20,22,26-28H,21H2,1-9H3,(H,34,36)(H,38,39)/b23-20+/t26?,27-,28-/m1/s1
• InChIKey: ATNQYANDRCXPIB-UWHMPRNHSA-N
• XLogP: 5.87
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 11785946) is (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(Cc1ccccc1)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is ATNQYANDRCXPIB-UWHMPRNHSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-22(2)27(20-23(3)31(38)39)35(9)30(37)28(32(4,5)6)34-29(36)26(21-24-16-12-10-13-17-24)33(7,8)25-18-14-11-15-19-25/h10-20,22,26-28H,21H2,1-9H3,(H,34,36)(H,38,39)/b23-20+/t26?,27-,28-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 534.74 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 11785946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).