2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid

C30H37N5O7 — CID 146349146

About 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid

2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid (PubChem CID 146349146) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid
• PubChem CID: 146349146
• Molecular Formula: C30H37N5O7
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3n2C(=O)O)c1=O
• InChI: InChI=1S/C30H37N5O7/c1-19(2)16-20-10-8-11-21-17-22(35(26(20)21)30(40)41)18-34-15-9-13-24(28(34)38)31-27(37)23(32-29(39)42-5)12-6-7-14-25(36)33(3)4/h7-11,13-15,17,19,23H,6,12,16,18H2,1-5H3,(H,31,37)(H,32,39)(H,40,41)
• InChIKey: GGGQYUHHPHFRCP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 151.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid?

The IUPAC name of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid (CID 146349146) is 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid?

The canonical SMILES for 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3n2C(=O)O)c1=O.

What is the InChIKey of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid?

The InChIKey is GGGQYUHHPHFRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-19(2)16-20-10-8-11-21-17-22(35(26(20)21)30(40)41)18-34-15-9-13-24(28(34)38)31-27(37)23(32-29(39)42-5)12-6-7-14-25(36)33(3)4/h7-11,13-15,17,19,23H,6,12,16,18H2,1-5H3,(H,31,37)(H,32,39)(H,40,41).

What are the key properties of 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid?

2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid has a molecular weight of 579.65 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2-methylpropyl)indole-1-carboxylic acid is sourced from PubChem (CID 146349146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).