2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid

C36H60N8O15 — CID 118030793

About 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 118030793) has the molecular formula C36H60N8O15 and a molecular weight of 844.92 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 118030793
• Molecular Formula: C36H60N8O15
• Molecular Weight: 844.92 g/mol
• Exact Mass: 844.42
• IUPAC Name: 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C36H60N8O15/c45-28(20-41-11-13-42(21-30(48)49)15-17-44(23-32(52)53)18-16-43(14-12-41)22-31(50)51)38-19-24-4-6-25(7-5-24)33(54)37-10-2-1-3-26(34(55)56)39-36(59)40-27(35(57)58)8-9-29(46)47/h24-27H,1-23H2,(H,37,54)(H,38,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,39,40,59)
• InChIKey: WQXBCSQPDGAZOA-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 336.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.92
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 118030793) is 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is WQXBCSQPDGAZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N8O15/c45-28(20-41-11-13-42(21-30(48)49)15-17-44(23-32(52)53)18-16-43(14-12-41)22-31(50)51)38-19-24-4-6-25(7-5-24)33(54)37-10-2-1-3-26(34(55)56)39-36(59)40-27(35(57)58)8-9-29(46)47/h24-27H,1-23H2,(H,37,54)(H,38,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,39,40,59).

What are the key properties of 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 844.92 g/mol, XLogP of -2.26, 23 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).