4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

C40H60N4O22 — CID 144534328

About 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (PubChem CID 144534328) has the molecular formula C40H60N4O22 and a molecular weight of 948.93 g/mol. Its IUPAC name is 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
• PubChem CID: 144534328
• Molecular Formula: C40H60N4O22
• Molecular Weight: 948.93 g/mol
• Exact Mass: 948.37
• IUPAC Name: 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
• SMILES: O=CCCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C40H60N4O22/c45-25-1-13-37(14-5-29(49)50,15-6-30(51)52)41-26(46)2-22-40(44(65)66,23-3-27(47)42-38(16-7-31(53)54,17-8-32(55)56)18-9-33(57)58)24-4-28(48)43-39(19-10-34(59)60,20-11-35(61)62)21-12-36(63)64/h25H,1-24H2,(H,41,46)(H,42,47)(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
• InChIKey: BCWKEKONLQWSFC-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 445.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.93
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The IUPAC name of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (CID 144534328) is 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

What is the SMILES notation for 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The canonical SMILES for 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is O=CCCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].

What is the InChIKey of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

The InChIKey is BCWKEKONLQWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O22/c45-25-1-13-37(14-5-29(49)50,15-6-30(51)52)41-26(46)2-22-40(44(65)66,23-3-27(47)42-38(16-7-31(53)54,17-8-32(55)56)18-9-33(57)58)24-4-28(48)43-39(19-10-34(59)60,20-11-35(61)62)21-12-36(63)64/h25H,1-24H2,(H,41,46)(H,42,47)(H,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).

What are the key properties of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?

4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid has a molecular weight of 948.93 g/mol, XLogP of 1.80, 40 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is sourced from PubChem (CID 144534328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).