5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C24H34N6O7 — CID 18304636

About 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304636) has the molecular formula C24H34N6O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304636
• Molecular Formula: C24H34N6O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.25
• IUPAC Name: 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H34N6O7/c25-10-4-3-6-16(26)22(35)29-18(8-9-20(31)32)24(37)30-19(23(36)28-13-21(33)34)11-14-12-27-17-7-2-1-5-15(14)17/h1-2,5,7,12,16,18-19,27H,3-4,6,8-11,13,25-26H2,(H,28,36)(H,29,35)(H,30,37)(H,31,32)(H,33,34)
• InChIKey: ZTPMTMCPCUXYGG-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304636) is 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

What is the InChIKey of 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is ZTPMTMCPCUXYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O7/c25-10-4-3-6-16(26)22(35)29-18(8-9-20(31)32)24(37)30-19(23(36)28-13-21(33)34)11-14-12-27-17-7-2-1-5-15(14)17/h1-2,5,7,12,16,18-19,27H,3-4,6,8-11,13,25-26H2,(H,28,36)(H,29,35)(H,30,37)(H,31,32)(H,33,34).

What are the key properties of 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 518.57 g/mol, XLogP of -0.80, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).