(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

C67H108N16O24 — CID 139542269

About (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 139542269) has the molecular formula C67H108N16O24 and a molecular weight of 1521.69 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 139542269
• Molecular Formula: C67H108N16O24
• Molecular Weight: 1521.69 g/mol
• Exact Mass: 1520.77
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC1CC(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)=CC=C1Nc1nc(NCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc(NCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)n1
• InChI: InChI=1S/C67H108N16O24/c1-43-36-44(37-45-38-82(41-57(94)95)33-32-80(39-55(90)91)30-31-81(40-56(92)93)34-35-83(45)42-58(96)97)20-21-46(43)72-65-78-63(70-28-12-6-2-4-8-18-51(84)68-26-14-10-16-47(59(98)99)73-66(106)75-49(61(102)103)22-24-53(86)87)77-64(79-65)71-29-13-7-3-5-9-19-52(85)69-27-15-11-17-48(60(100)101)74-67(107)76-50(62(104)105)23-25-54(88)89/h20-21,43,45,47-50H,2-19,22-42H2,1H3,(H,68,84)(H,69,85)(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)(H,104,105)(H2,73,75,106)(H2,74,76,107)(H3,70,71,72,77,78,79)/t43?,45?,47-,48-,49-,50-/m0/s1
• InChIKey: WDPGGNCWOGXJAA-VLHRAEMPSA-N
• XLogP: 1.67
• TPSA: 601.18 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.69
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 139542269) is (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid is CC1CC(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)=CC=C1Nc1nc(NCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc(NCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is WDPGGNCWOGXJAA-VLHRAEMPSA-N. The full InChI is InChI=1S/C67H108N16O24/c1-43-36-44(37-45-38-82(41-57(94)95)33-32-80(39-55(90)91)30-31-81(40-56(92)93)34-35-83(45)42-58(96)97)20-21-46(43)72-65-78-63(70-28-12-6-2-4-8-18-51(84)68-26-14-10-16-47(59(98)99)73-66(106)75-49(61(102)103)22-24-53(86)87)77-64(79-65)71-29-13-7-3-5-9-19-52(85)69-27-15-11-17-48(60(100)101)74-67(107)76-50(62(104)105)23-25-54(88)89/h20-21,43,45,47-50H,2-19,22-42H2,1H3,(H,68,84)(H,69,85)(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)(H,104,105)(H2,73,75,106)(H2,74,76,107)(H3,70,71,72,77,78,79)/t43?,45?,47-,48-,49-,50-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1521.69 g/mol, XLogP of 1.67, 54 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 139542269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).