(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

C28H43N5O4S — CID 145131400

About (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 145131400) has the molecular formula C28H43N5O4S and a molecular weight of 545.75 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
• PubChem CID: 145131400
• Molecular Formula: C28H43N5O4S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.30
• IUPAC Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cn(C)c2ccc(CNS)cc12
• InChI: InChI=1S/C28H43N5O4S/c1-17(26(36)37)12-13-32(8)25(35)23(27(2,3)4)31-24(34)22(29-7)28(5,6)20-16-33(9)21-11-10-18(15-30-38)14-19(20)21/h10-12,14,16,22-23,29-30,38H,13,15H2,1-9H3,(H,31,34)(H,36,37)/b17-12+
• InChIKey: MMUBKHJJFHUDKF-SFQUDFHCSA-N
• XLogP: 3.00
• TPSA: 115.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 145131400) is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.

What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cn(C)c2ccc(CNS)cc12.

What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?

The InChIKey is MMUBKHJJFHUDKF-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H43N5O4S/c1-17(26(36)37)12-13-32(8)25(35)23(27(2,3)4)31-24(34)22(29-7)28(5,6)20-16-33(9)21-11-10-18(15-30-38)14-19(20)21/h10-12,14,16,22-23,29-30,38H,13,15H2,1-9H3,(H,31,34)(H,36,37)/b17-12+.

What are the key properties of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 545.75 g/mol, XLogP of 3.00, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 145131400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).