(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C54H92N16O12 — CID 134388474

About (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 134388474) has the molecular formula C54H92N16O12 and a molecular weight of 1157.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-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-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 134388474
• Molecular Formula: C54H92N16O12
• Molecular Weight: 1157.43 g/mol
• Exact Mass: 1156.71
• IUPAC Name: (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCCCN1CCN(c2nc(Nc3ccc(CC(CN(CCN)CC(=O)O)N(CCN)CC(=O)O)cc3)nc(N3CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)n2)CC1
• InChI: InChI=1S/C54H92N16O12/c55-20-11-25-66-30-34-69(35-31-66)53-63-51(59-41-16-14-40(15-17-41)36-42(70(27-22-57)39-48(76)77)37-67(26-21-56)38-47(74)75)62-52(64-53)68-32-28-65(29-33-68)24-10-6-4-2-1-3-5-7-13-45(71)58-23-9-8-12-43(49(78)79)60-54(82)61-44(50(80)81)18-19-46(72)73/h14-17,42-44H,1-13,18-39,55-57H2,(H,58,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H2,60,61,82)(H,59,62,63,64)/t42?,43-,44-/m0/s1
• InChIKey: JVHBTWIMTRYYLQ-MHEZJPMDSA-N
• XLogP: 0.68
• TPSA: 404.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.43
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-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-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 134388474) is (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-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-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-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-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCCN1CCN(c2nc(Nc3ccc(CC(CN(CCN)CC(=O)O)N(CCN)CC(=O)O)cc3)nc(N3CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)n2)CC1.

What is the InChIKey of (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JVHBTWIMTRYYLQ-MHEZJPMDSA-N. The full InChI is InChI=1S/C54H92N16O12/c55-20-11-25-66-30-34-69(35-31-66)53-63-51(59-41-16-14-40(15-17-41)36-42(70(27-22-57)39-48(76)77)37-67(26-21-56)38-47(74)75)62-52(64-53)68-32-28-65(29-33-68)24-10-6-4-2-1-3-5-7-13-45(71)58-23-9-8-12-43(49(78)79)60-54(82)61-44(50(80)81)18-19-46(72)73/h14-17,42-44H,1-13,18-39,55-57H2,(H,58,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H2,60,61,82)(H,59,62,63,64)/t42?,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1157.43 g/mol, XLogP of 0.68, 43 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 134388474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).