3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid

C34H52N6O8 — CID 142732780

About 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 142732780) has the molecular formula C34H52N6O8 and a molecular weight of 672.82 g/mol. Its IUPAC name is 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 142732780
• Molecular Formula: C34H52N6O8
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.38
• IUPAC Name: 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)CCC(=O)N(C)C(C)C=O)CC1
• InChI: InChI=1S/C34H52N6O8/c1-26(25-41)37(4)31(42)9-10-33(44)40(18-20-48-22-21-47-19-14-34(45)46)28-11-15-38(16-12-28)32(43)13-17-39-29(24-36(3)35-2)23-27-7-5-6-8-30(27)39/h5-8,23,25-26,28,35H,9-22,24H2,1-4H3,(H,45,46)
• InChIKey: VVVSGQCBPRWRGQ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 153.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid (CID 142732780) is 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)CCC(=O)N(C)C(C)C=O)CC1.

What is the InChIKey of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is VVVSGQCBPRWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O8/c1-26(25-41)37(4)31(42)9-10-33(44)40(18-20-48-22-21-47-19-14-34(45)46)28-11-15-38(16-12-28)32(43)13-17-39-29(24-36(3)35-2)23-27-7-5-6-8-30(27)39/h5-8,23,25-26,28,35H,9-22,24H2,1-4H3,(H,45,46).

What are the key properties of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 672.82 g/mol, XLogP of 1.75, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 142732780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).