[5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium

C69H101N21O19+2 — CID 163619682

About [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium

[5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium (PubChem CID 163619682) has the molecular formula C69H101N21O19+2 and a molecular weight of 1528.69 g/mol. Its IUPAC name is [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium
• PubChem CID: 163619682
• Molecular Formula: C69H101N21O19+2
• Molecular Weight: 1528.69 g/mol
• Exact Mass: 1527.76
• IUPAC Name: [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(OCCCNC(=O)CCC(NC(=O)c3ccc([NH3+])nc3)C(=O)NCCCOc3ccc(CC4NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN/C([NH3+])=N/[H])NC(=O)C(C(C)C)NC4=O)cc3)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C69H99N21O19/c1-36(2)56-66(106)85-43(9-5-23-77-68(71)72)60(100)80-34-52(92)82-48(31-54(94)95)62(102)87-46(64(104)89-56)29-38-11-16-41(17-12-38)108-27-7-25-75-51(91)22-20-45(84-58(98)40-15-21-50(70)79-33-40)59(99)76-26-8-28-109-42-18-13-39(14-19-42)30-47-65(105)90-57(37(3)4)67(107)86-44(10-6-24-78-69(73)74)61(101)81-35-53(93)83-49(32-55(96)97)63(103)88-47/h11-19,21,33,36-37,43-49,56-57H,5-10,20,22-32,34-35H2,1-4H3,(H2,70,79)(H,75,91)(H,76,99)(H,80,100)(H,81,101)(H,82,92)(H,83,93)(H,84,98)(H,85,106)(H,86,107)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,94,95)(H,96,97)(H4,71,72,77)(H4,73,74,78)/p+2
• InChIKey: HNAOUWDWPCRCAC-UHFFFAOYSA-P
• XLogP: -6.70
• TPSA: 637.31 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.69
LogP ≤ 5	-6.70
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium?

The IUPAC name of [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium (CID 163619682) is [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium.

What is the SMILES notation for [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium?

The canonical SMILES for [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium is [H]/N=C(\N)NCCCC1NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(OCCCNC(=O)CCC(NC(=O)c3ccc([NH3+])nc3)C(=O)NCCCOc3ccc(CC4NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN/C([NH3+])=N/[H])NC(=O)C(C(C)C)NC4=O)cc3)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium?

The InChIKey is HNAOUWDWPCRCAC-UHFFFAOYSA-P. The full InChI is InChI=1S/C69H99N21O19/c1-36(2)56-66(106)85-43(9-5-23-77-68(71)72)60(100)80-34-52(92)82-48(31-54(94)95)62(102)87-46(64(104)89-56)29-38-11-16-41(17-12-38)108-27-7-25-75-51(91)22-20-45(84-58(98)40-15-21-50(70)79-33-40)59(99)76-26-8-28-109-42-18-13-39(14-19-42)30-47-65(105)90-57(37(3)4)67(107)86-44(10-6-24-78-69(73)74)61(101)81-35-53(93)83-49(32-55(96)97)63(103)88-47/h11-19,21,33,36-37,43-49,56-57H,5-10,20,22-32,34-35H2,1-4H3,(H2,70,79)(H,75,91)(H,76,99)(H,80,100)(H,81,101)(H,82,92)(H,83,93)(H,84,98)(H,85,106)(H,86,107)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,94,95)(H,96,97)(H4,71,72,77)(H4,73,74,78)/p+2.

What are the key properties of [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium?

[5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium has a molecular weight of 1528.69 g/mol, XLogP of -6.70, 34 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-[3-[4-[[8-[3-[(C-azaniumylcarbonimidoyl)amino]propyl]-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-5-[3-[4-[[8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]phenoxy]propylamino]-1,5-dioxopentan-2-yl]carbamoyl]-2-pyridinyl]azanium is sourced from PubChem (CID 163619682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).