4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

C44H70BrN5O16 — CID 135386277

About 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (PubChem CID 135386277) has the molecular formula C44H70BrN5O16 and a molecular weight of 1004.97 g/mol. Its IUPAC name is 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• PubChem CID: 135386277
• Molecular Formula: C44H70BrN5O16
• Molecular Weight: 1004.97 g/mol
• Exact Mass: 1003.40
• IUPAC Name: 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• SMILES: O=C(CCC(NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)CBr)C(=O)O
• InChI: InChI=1S/C44H70BrN5O16/c45-30-39(53)50-35(43(58)59)12-9-10-20-46-40(54)31-64-28-27-63-25-22-48-41(55)32-65-29-26-62-24-21-47-37(51)19-18-36(44(60)61)49-38(52)13-8-6-4-2-1-3-5-7-11-23-66-34-16-14-33(15-17-34)42(56)57/h14-17,35-36H,1-13,18-32H2,(H,46,54)(H,47,51)(H,48,55)(H,49,52)(H,50,53)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: RNSGJKMDJGXKQF-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 303.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.97
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The IUPAC name of 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (CID 135386277) is 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid.

What is the SMILES notation for 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The canonical SMILES for 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is O=C(CCC(NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)CBr)C(=O)O.

What is the InChIKey of 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The InChIKey is RNSGJKMDJGXKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70BrN5O16/c45-30-39(53)50-35(43(58)59)12-9-10-20-46-40(54)31-64-28-27-63-25-22-48-41(55)32-65-29-26-62-24-21-47-37(51)19-18-36(44(60)61)49-38(52)13-8-6-4-2-1-3-5-7-11-23-66-34-16-14-33(15-17-34)42(56)57/h14-17,35-36H,1-13,18-32H2,(H,46,54)(H,47,51)(H,48,55)(H,49,52)(H,50,53)(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid has a molecular weight of 1004.97 g/mol, XLogP of 2.56, 43 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is sourced from PubChem (CID 135386277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).