(2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid

C65H97N19O20 — CID 134388446

About (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid

(2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid (PubChem CID 134388446) has the molecular formula C65H97N19O20 and a molecular weight of 1464.60 g/mol. Its IUPAC name is (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid
• PubChem CID: 134388446
• Molecular Formula: C65H97N19O20
• Molecular Weight: 1464.60 g/mol
• Exact Mass: 1463.72
• IUPAC Name: (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)NNC(=O)CCCCCCCCCCN1CCN(c2nc(Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nc(N[C@@H](CCCCN(Cc3nccn3CC(=O)O)Cc3nccn3CC(=O)O)C(=O)O)n2)CC1)C(=O)O
• InChI: InChI=1S/C65H97N19O20/c85-52(74-75-65(104)70-49(61(102)103)17-18-53(86)87)12-7-5-3-1-2-4-6-9-21-76-29-32-81(33-30-76)64-72-62(71-63(73-64)69-48(60(100)101)11-8-10-22-79(37-50-66-19-23-83(50)43-58(96)97)38-51-67-20-24-84(51)44-59(98)99)68-46-15-13-45(14-16-46)35-47-36-80(41-56(92)93)28-27-77(39-54(88)89)25-26-78(40-55(90)91)31-34-82(47)42-57(94)95/h13-16,19-20,23-24,47-49H,1-12,17-18,21-22,25-44H2,(H,74,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,70,75,104)(H2,68,69,71,72,73)/t47?,48-,49-/m0/s1
• InChIKey: JTTLMJLLMRDJTR-GWNUAKRESA-N
• XLogP: 0.67
• TPSA: 526.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.60
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid (CID 134388446) is (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NNC(=O)CCCCCCCCCCN1CCN(c2nc(Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nc(N[C@@H](CCCCN(Cc3nccn3CC(=O)O)Cc3nccn3CC(=O)O)C(=O)O)n2)CC1)C(=O)O.

What is the InChIKey of (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid?

The InChIKey is JTTLMJLLMRDJTR-GWNUAKRESA-N. The full InChI is InChI=1S/C65H97N19O20/c85-52(74-75-65(104)70-49(61(102)103)17-18-53(86)87)12-7-5-3-1-2-4-6-9-21-76-29-32-81(33-30-76)64-72-62(71-63(73-64)69-48(60(100)101)11-8-10-22-79(37-50-66-19-23-83(50)43-58(96)97)38-51-67-20-24-84(51)44-59(98)99)68-46-15-13-45(14-16-46)35-47-36-80(41-56(92)93)28-27-77(39-54(88)89)25-26-78(40-55(90)91)31-34-82(47)42-57(94)95/h13-16,19-20,23-24,47-49H,1-12,17-18,21-22,25-44H2,(H,74,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,70,75,104)(H2,68,69,71,72,73)/t47?,48-,49-/m0/s1.

What are the key properties of (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid?

(2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid has a molecular weight of 1464.60 g/mol, XLogP of 0.67, 45 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 134388446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).