(2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid

C28H36N2O4S — CID 134267962

About (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid

(2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid (PubChem CID 134267962) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid
• PubChem CID: 134267962
• Molecular Formula: C28H36N2O4S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.24
• IUPAC Name: (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid
• SMILES: C=C/C=C\C(C#Cc1cccc(C(=O)N(CCC)C(=O)N[C@@H](CSCCC(C)C)C(=O)O)c1)=C/C
• InChI: InChI=1S/C28H36N2O4S/c1-6-9-11-22(8-3)14-15-23-12-10-13-24(19-23)26(31)30(17-7-2)28(34)29-25(27(32)33)20-35-18-16-21(4)5/h6,8-13,19,21,25H,1,7,16-18,20H2,2-5H3,(H,29,34)(H,32,33)/b11-9-,22-8+/t25-/m0/s1
• InChIKey: XMJQUICOLMPZSY-NQDTYKNPSA-N
• XLogP: 5.52
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid?

The IUPAC name of (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid (CID 134267962) is (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid?

The canonical SMILES for (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid is C=C/C=C\C(C#Cc1cccc(C(=O)N(CCC)C(=O)N[C@@H](CSCCC(C)C)C(=O)O)c1)=C/C.

What is the InChIKey of (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid?

The InChIKey is XMJQUICOLMPZSY-NQDTYKNPSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-6-9-11-22(8-3)14-15-23-12-10-13-24(19-23)26(31)30(17-7-2)28(34)29-25(27(32)33)20-35-18-16-21(4)5/h6,8-13,19,21,25H,1,7,16-18,20H2,2-5H3,(H,29,34)(H,32,33)/b11-9-,22-8+/t25-/m0/s1.

What are the key properties of (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid?

(2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid has a molecular weight of 496.67 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[3-[(3E,4Z)-3-ethylidenehepta-4,6-dien-1-ynyl]benzoyl]-propylcarbamoyl]amino]-3-(3-methylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 134267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).