4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid

C51H57N3O11 — CID 102171601

About 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid

4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid (PubChem CID 102171601) has the molecular formula C51H57N3O11 and a molecular weight of 888.03 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid.

Molecular Properties

• Compound Name: 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid
• PubChem CID: 102171601
• Molecular Formula: C51H57N3O11
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.40
• IUPAC Name: 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid
• SMILES: CCCCCC(CCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C5=O
• InChI: InChI=1S/C51H57N3O11/c1-3-5-8-12-30(13-9-6-4-2)54-49(64)37-21-17-33-31-15-19-35-45-36(20-16-32(43(31)45)34-18-22-38(50(54)65)46(37)44(33)34)48(63)53(47(35)62)29-11-7-10-14-39(55)52-51(26-23-40(56)57,27-24-41(58)59)28-25-42(60)61/h15-22,30H,3-14,23-29H2,1-2H3,(H,52,55)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: CLQCIZRIUYGLAL-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 215.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid?

The IUPAC name of 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid (CID 102171601) is 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid.

What is the SMILES notation for 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid?

The canonical SMILES for 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid is CCCCCC(CCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C5=O.

What is the InChIKey of 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid?

The InChIKey is CLQCIZRIUYGLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N3O11/c1-3-5-8-12-30(13-9-6-4-2)54-49(64)37-21-17-33-31-15-19-35-45-36(20-16-32(43(31)45)34-18-22-38(50(54)65)46(37)44(33)34)48(63)53(47(35)62)29-11-7-10-14-39(55)52-51(26-23-40(56)57,27-24-41(58)59)28-25-42(60)61/h15-22,30H,3-14,23-29H2,1-2H3,(H,52,55)(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid?

4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid has a molecular weight of 888.03 g/mol, XLogP of 9.47, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid is sourced from PubChem (CID 102171601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).