2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C75H107FN20O23 — CID 56643503

About 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 56643503) has the molecular formula C75H107FN20O23 and a molecular weight of 1674.80 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 56643503
• Molecular Formula: C75H107FN20O23
• Molecular Weight: 1674.80 g/mol
• Exact Mass: 1673.78
• IUPAC Name: 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)COCCOCCOCCNC(=O)c2ccc(C[18F])cc2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C75H107FN20O23/c76-39-45-11-17-46(18-12-45)64(107)83-29-30-117-31-32-118-33-34-119-42-61(102)88-53(65(108)82-26-4-2-8-52-69(112)92-50(10-6-28-85-75(79)80)67(110)87-41-60(101)90-57(38-63(105)106)73(116)96-55(71(114)94-52)36-44-15-21-48(98)22-16-44)23-24-58(99)81-25-3-1-7-51-68(111)91-49(9-5-27-84-74(77)78)66(109)86-40-59(100)89-56(37-62(103)104)72(115)95-54(70(113)93-51)35-43-13-19-47(97)20-14-43/h11-22,49-57,97-98H,1-10,23-42H2,(H,81,99)(H,82,108)(H,83,107)(H,86,109)(H,87,110)(H,88,102)(H,89,100)(H,90,101)(H,91,111)(H,92,112)(H,93,113)(H,94,114)(H,95,115)(H,96,116)(H,103,104)(H,105,106)(H4,77,78,84)(H4,79,80,85)/t49-,50-,51-,52-,53?,54+,55+,56-,57-/m0/s1/i76-1
• InChIKey: VPLXNJPPYKJERG-WUPNKMIUSA-N
• XLogP: -5.72
• TPSA: 673.95 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.80
LogP ≤ 5	-5.72
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	23

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-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 56643503) is 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)COCCOCCOCCNC(=O)c2ccc(C[18F])cc2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is VPLXNJPPYKJERG-WUPNKMIUSA-N. The full InChI is InChI=1S/C75H107FN20O23/c76-39-45-11-17-46(18-12-45)64(107)83-29-30-117-31-32-118-33-34-119-42-61(102)88-53(65(108)82-26-4-2-8-52-69(112)92-50(10-6-28-85-75(79)80)67(110)87-41-60(101)90-57(38-63(105)106)73(116)96-55(71(114)94-52)36-44-15-21-48(98)22-16-44)23-24-58(99)81-25-3-1-7-51-68(111)91-49(9-5-27-84-74(77)78)66(109)86-40-59(100)89-56(37-62(103)104)72(115)95-54(70(113)93-51)35-43-13-19-47(97)20-14-43/h11-22,49-57,97-98H,1-10,23-42H2,(H,81,99)(H,82,108)(H,83,107)(H,86,109)(H,87,110)(H,88,102)(H,89,100)(H,90,101)(H,91,111)(H,92,112)(H,93,113)(H,94,114)(H,95,115)(H,96,116)(H,103,104)(H,105,106)(H4,77,78,84)(H4,79,80,85)/t49-,50-,51-,52-,53?,54+,55+,56-,57-/m0/s1/i76-1.

What are the key properties of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1674.80 g/mol, XLogP of -5.72, 44 rotatable bonds, 24 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 56643503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).