2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

C49H76N14O16 — CID 138597223

About 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138597223) has the molecular formula C49H76N14O16 and a molecular weight of 1117.23 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 138597223
• Molecular Formula: C49H76N14O16
• Molecular Weight: 1117.23 g/mol
• Exact Mass: 1116.56
• IUPAC Name: 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCCNc1nc(Nc2ccc(CC3CN(C(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCNCC2)n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H76N14O16/c64-38(51-16-7-5-8-36(43(73)74)54-48(77)55-37(44(75)76)14-15-39(65)66)9-4-2-1-3-6-17-52-45-56-46(58-47(57-45)61-20-18-50-19-21-61)53-34-12-10-33(11-13-34)28-35-29-63(49(78)79)27-25-60(31-41(69)70)23-22-59(30-40(67)68)24-26-62(35)32-42(71)72/h10-13,35-37,50H,1-9,14-32H2,(H,51,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,54,55,77)(H2,52,53,56,57,58)
• InChIKey: CQALDQHSUJYFPF-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 422.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.23
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 138597223) is 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCCNc1nc(Nc2ccc(CC3CN(C(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)nc(N2CCNCC2)n1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is CQALDQHSUJYFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N14O16/c64-38(51-16-7-5-8-36(43(73)74)54-48(77)55-37(44(75)76)14-15-39(65)66)9-4-2-1-3-6-17-52-45-56-46(58-47(57-45)61-20-18-50-19-21-61)53-34-12-10-33(11-13-34)28-35-29-63(49(78)79)27-25-60(31-41(69)70)23-22-59(30-40(67)68)24-26-62(35)32-42(71)72/h10-13,35-37,50H,1-9,14-32H2,(H,51,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,54,55,77)(H2,52,53,56,57,58).

What are the key properties of 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1117.23 g/mol, XLogP of 0.20, 32 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).