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

C58H96N14O12 — CID 138630884

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

(2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 138630884) has the molecular formula C58H96N14O12 and a molecular weight of 1181.49 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 138630884
• Molecular Formula: C58H96N14O12
• Molecular Weight: 1181.49 g/mol
• Exact Mass: 1180.73
• IUPAC Name: (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N4CCCCC4)nc(N4CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC4)n3)cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C58H96N14O12/c1-3-66-30-31-67(4-2)34-39-72(43-52(78)79)46(41-69(33-32-66)42-51(76)77)40-44-20-22-45(23-21-44)60-55-63-56(70-28-16-11-17-29-70)65-57(64-55)71-37-35-68(36-38-71)27-15-10-8-6-5-7-9-12-19-49(73)59-26-14-13-18-47(53(80)81)61-58(84)62-48(54(82)83)24-25-50(74)75/h20-23,46-48H,3-19,24-43H2,1-2H3,(H,59,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,61,62,84)(H,60,63,64,65)/t46?,47-,48-/m0/s1
• InChIKey: DTLLQXYKMXDNSG-BJFUTRRASA-N
• XLogP: 3.94
• TPSA: 330.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 138630884) is (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CCN1CCN(CC)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N4CCCCC4)nc(N4CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC4)n3)cc2)CN(CC(=O)O)CC1.

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

The InChIKey is DTLLQXYKMXDNSG-BJFUTRRASA-N. The full InChI is InChI=1S/C58H96N14O12/c1-3-66-30-31-67(4-2)34-39-72(43-52(78)79)46(41-69(33-32-66)42-51(76)77)40-44-20-22-45(23-21-44)60-55-63-56(70-28-16-11-17-29-70)65-57(64-55)71-37-35-68(36-38-71)27-15-10-8-6-5-7-9-12-19-49(73)59-26-14-13-18-47(53(80)81)61-58(84)62-48(54(82)83)24-25-50(74)75/h20-23,46-48H,3-19,24-43H2,1-2H3,(H,59,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,61,62,84)(H,60,63,64,65)/t46?,47-,48-/m0/s1.

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

(2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1181.49 g/mol, XLogP of 3.94, 35 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).