(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C32H52N4O6 — CID 122442533

About (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 122442533) has the molecular formula C32H52N4O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 122442533
• Molecular Formula: C32H52N4O6
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.39
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]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@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H52N4O6/c1-19(2)23(17-20(3)28(39)40)35(12)27(38)24(30(4,5)6)34-26(37)25(36(13)29(41)42-31(7,8)9)32(10,11)21-15-14-16-22(33)18-21/h14-19,23-25H,33H2,1-13H3,(H,34,37)(H,39,40)/b20-17+/t23-,24-,25+/m1/s1
• InChIKey: FMZFTXXFHYGHBD-SSCCHPJCSA-N
• XLogP: 4.83
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 122442533) is (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]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@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C)C(=O)O.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is FMZFTXXFHYGHBD-SSCCHPJCSA-N. The full InChI is InChI=1S/C32H52N4O6/c1-19(2)23(17-20(3)28(39)40)35(12)27(38)24(30(4,5)6)34-26(37)25(36(13)29(41)42-31(7,8)9)32(10,11)21-15-14-16-22(33)18-21/h14-19,23-25H,33H2,1-13H3,(H,34,37)(H,39,40)/b20-17+/t23-,24-,25+/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 588.79 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 122442533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).