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

C32H53N5O4 — CID 145131397

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

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 145131397) has the molecular formula C32H53N5O4 and a molecular weight of 571.81 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

• Compound Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
• PubChem CID: 145131397
• Molecular Formula: C32H53N5O4
• Molecular Weight: 571.81 g/mol
• Exact Mass: 571.41
• IUPAC Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
• SMILES: CCC.CNCc1ccc2c(c1)c(C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)cn2C
• InChI: InChI=1S/C29H45N5O4.C3H8/c1-18(27(37)38)13-14-33(9)26(36)24(28(2,3)4)32-25(35)23(31-8)29(5,6)21-17-34(10)22-12-11-19(16-30-7)15-20(21)22;1-3-2/h11-13,15,17,23-24,30-31H,14,16H2,1-10H3,(H,32,35)(H,37,38);3H2,1-2H3/b18-13+
• InChIKey: WMQHZRBFIYPXNZ-PUBYZPQMSA-N
• XLogP: 4.20
• TPSA: 115.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 145131397) is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

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

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is CCC.CNCc1ccc2c(c1)c(C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)cn2C.

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

The InChIKey is WMQHZRBFIYPXNZ-PUBYZPQMSA-N. The full InChI is InChI=1S/C29H45N5O4.C3H8/c1-18(27(37)38)13-14-33(9)26(36)24(28(2,3)4)32-25(35)23(31-8)29(5,6)21-17-34(10)22-12-11-19(16-30-7)15-20(21)22;1-3-2/h11-13,15,17,23-24,30-31H,14,16H2,1-10H3,(H,32,35)(H,37,38);3H2,1-2H3/b18-13+;.

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

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 571.81 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 145131397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).