(2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid

C32H56N4O5 — CID 11556040

About (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11556040) has the molecular formula C32H56N4O5 and a molecular weight of 576.82 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11556040
• Molecular Formula: C32H56N4O5
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.43
• IUPAC Name: (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C1CCCCC1
• InChI: InChI=1S/C32H56N4O5/c1-20(2)24(19-21(3)28(38)36-18-14-17-23(36)30(40)41)35(10)29(39)26(31(4,5)6)34-27(37)25(33-9)32(7,8)22-15-12-11-13-16-22/h19-20,22-26,33H,11-18H2,1-10H3,(H,34,37)(H,40,41)/b21-19+/t23-,24+,25+,26+/m0/s1
• InChIKey: AJERGSARIUXQLQ-PDFBYWLWSA-N
• XLogP: 4.22
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid (CID 11556040) is (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C1CCCCC1.

What is the InChIKey of (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AJERGSARIUXQLQ-PDFBYWLWSA-N. The full InChI is InChI=1S/C32H56N4O5/c1-20(2)24(19-21(3)28(38)36-18-14-17-23(36)30(40)41)35(10)29(39)26(31(4,5)6)34-27(37)25(33-9)32(7,8)22-15-12-11-13-16-22/h19-20,22-26,33H,11-18H2,1-10H3,(H,34,37)(H,40,41)/b21-19+/t23-,24+,25+,26+/m0/s1.

What are the key properties of (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 576.82 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11556040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).