3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C45H66N12O13S — CID 142000946

About 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 142000946) has the molecular formula C45H66N12O13S and a molecular weight of 1015.16 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 142000946
• Molecular Formula: C45H66N12O13S
• Molecular Weight: 1015.16 g/mol
• Exact Mass: 1014.46
• IUPAC Name: 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: [H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)cc(OCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1NCCCNc1ncc[nH]1
• InChI: InChI=1S/C45H66N12O13S/c1-30-20-31(2)42(32(3)21-30)71(68,69)53-35(44(66)67)25-52-43(65)33-22-34(24-46)41(48-6-4-7-49-45-50-9-10-51-45)36(23-33)70-19-5-8-47-37(58)26-54-11-13-55(27-38(59)60)15-17-57(29-40(63)64)18-16-56(14-12-54)28-39(61)62/h9-10,20-24,35,46,48,53H,4-8,11-19,25-29H2,1-3H3,(H,47,58)(H,52,65)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H2,49,50,51)/b46-24+
• InChIKey: NPMGWLMVMMFVKF-OWJFSFLBSA-N
• XLogP: -0.23
• TPSA: 352.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.16
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 142000946) is 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is [H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)cc(OCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1NCCCNc1ncc[nH]1.

What is the InChIKey of 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is NPMGWLMVMMFVKF-OWJFSFLBSA-N. The full InChI is InChI=1S/C45H66N12O13S/c1-30-20-31(2)42(32(3)21-30)71(68,69)53-35(44(66)67)25-52-43(65)33-22-34(24-46)41(48-6-4-7-49-45-50-9-10-51-45)36(23-33)70-19-5-8-47-37(58)26-54-11-13-55(27-38(59)60)15-17-57(29-40(63)64)18-16-56(14-12-54)28-39(61)62/h9-10,20-24,35,46,48,53H,4-8,11-19,25-29H2,1-3H3,(H,47,58)(H,52,65)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H2,49,50,51)/b46-24+.

What are the key properties of 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1015.16 g/mol, XLogP of -0.23, 27 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 142000946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).