2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid

C76H114FN23O22 — CID 160551630

About 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid

2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid (PubChem CID 160551630) has the molecular formula C76H114FN23O22 and a molecular weight of 1719.89 g/mol. Its IUPAC name is 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid
• PubChem CID: 160551630
• Molecular Formula: C76H114FN23O22
• Molecular Weight: 1719.89 g/mol
• Exact Mass: 1718.85
• IUPAC Name: 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)C(CCCCNC(=O)CCN(CCC(=O)NCCCC[C@@H]2NC(=O)N(Cc3ccccc3)NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)CCOCCOCCOCCOCCCC(=O)Cn2cc(C[18F])nn2)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C76H114FN23O22/c77-43-53-48-98(96-93-53)49-54(101)18-13-32-119-34-36-121-38-39-122-37-35-120-33-25-64(106)97(30-23-61(103)82-26-9-7-19-58-70(114)89-56(21-11-28-84-73(78)79)68(112)86-44-55(102)40-52(41-65(107)108)67(111)94-99(75(117)91-58)46-50-14-3-1-4-15-50)31-24-62(104)83-27-10-8-20-59-71(115)90-57(22-12-29-85-74(80)81)69(113)87-45-63(105)88-60(42-66(109)110)72(116)95-100(76(118)92-59)47-51-16-5-2-6-17-51/h1-6,14-17,48,52,56-60H,7-13,18-47,49H2,(H,82,103)(H,83,104)(H,86,112)(H,87,113)(H,88,105)(H,89,114)(H,90,115)(H,91,117)(H,92,118)(H,94,111)(H,95,116)(H,107,108)(H,109,110)(H4,78,79,84)(H4,80,81,85)/t52-,56-,57-,58-,59?,60-/m0/s1/i77-1
• InChIKey: QYDNWNJMQUNTTO-KRKBTEEYSA-N
• XLogP: -3.28
• TPSA: 647.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 51
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.89
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

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 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid (CID 160551630) is 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)C(CCCCNC(=O)CCN(CCC(=O)NCCCC[C@@H]2NC(=O)N(Cc3ccccc3)NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)CCOCCOCCOCCOCCCC(=O)Cn2cc(C[18F])nn2)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

The InChIKey is QYDNWNJMQUNTTO-KRKBTEEYSA-N. The full InChI is InChI=1S/C76H114FN23O22/c77-43-53-48-98(96-93-53)49-54(101)18-13-32-119-34-36-121-38-39-122-37-35-120-33-25-64(106)97(30-23-61(103)82-26-9-7-19-58-70(114)89-56(21-11-28-84-73(78)79)68(112)86-44-55(102)40-52(41-65(107)108)67(111)94-99(75(117)91-58)46-50-14-3-1-4-15-50)31-24-62(104)83-27-10-8-20-59-71(115)90-57(22-12-29-85-74(80)81)69(113)87-45-63(105)88-60(42-66(109)110)72(116)95-100(76(118)92-59)47-51-16-5-2-6-17-51/h1-6,14-17,48,52,56-60H,7-13,18-47,49H2,(H,82,103)(H,83,104)(H,86,112)(H,87,113)(H,88,105)(H,89,114)(H,90,115)(H,91,117)(H,92,118)(H,94,111)(H,95,116)(H,107,108)(H,109,110)(H4,78,79,84)(H4,80,81,85)/t52-,56-,57-,58-,59?,60-/m0/s1/i77-1.

What are the key properties of 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid?

2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid has a molecular weight of 1719.89 g/mol, XLogP of -3.28, 51 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,14S)-2-benzyl-5-[4-[3-[[3-[4-[(8S,14S)-2-benzyl-8-(3-carbamimidamidopropyl)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10,13-hexazacyclopentadec-5-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[5-[4-((18F)fluoromethyl)triazol-1-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,2,4,7,10-pentazacyclopentadec-14-yl]acetic acid is sourced from PubChem (CID 160551630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).