4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

C45H72BrN5O16 — CID 135385015

About 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (PubChem CID 135385015) has the molecular formula C45H72BrN5O16 and a molecular weight of 1018.99 g/mol. Its IUPAC name is 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• PubChem CID: 135385015
• Molecular Formula: C45H72BrN5O16
• Molecular Weight: 1018.99 g/mol
• Exact Mass: 1017.42
• IUPAC Name: 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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)NCCCCCC(NC(=O)CBr)C(=O)O
• InChI: InChI=1S/C45H72BrN5O16/c46-31-40(54)51-36(44(59)60)13-9-8-11-21-47-41(55)32-65-29-28-64-26-23-49-42(56)33-66-30-27-63-25-22-48-38(52)20-19-37(45(61)62)50-39(53)14-10-6-4-2-1-3-5-7-12-24-67-35-17-15-34(16-18-35)43(57)58/h15-18,36-37H,1-14,19-33H2,(H,47,55)(H,48,52)(H,49,56)(H,50,53)(H,51,54)(H,57,58)(H,59,60)(H,61,62)
• InChIKey: ZVNFBUKHGAZFAE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 303.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.99
LogP ≤ 5	2.95
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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (CID 135385015) is 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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)NCCCCCC(NC(=O)CBr)C(=O)O.

What is the InChIKey of 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The InChIKey is ZVNFBUKHGAZFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72BrN5O16/c46-31-40(54)51-36(44(59)60)13-9-8-11-21-47-41(55)32-65-29-28-64-26-23-49-42(56)33-66-30-27-63-25-22-48-38(52)20-19-37(45(61)62)50-39(53)14-10-6-4-2-1-3-5-7-12-24-67-35-17-15-34(16-18-35)43(57)58/h15-18,36-37H,1-14,19-33H2,(H,47,55)(H,48,52)(H,49,56)(H,50,53)(H,51,54)(H,57,58)(H,59,60)(H,61,62).

What are the key properties of 4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid has a molecular weight of 1018.99 g/mol, XLogP of 2.95, 44 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-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is sourced from PubChem (CID 135385015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).