2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C79H120IN23O22 — CID 87092087

About 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 87092087) has the molecular formula C79H120IN23O22 and a molecular weight of 1870.87 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-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,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 87092087
• Molecular Formula: C79H120IN23O22
• Molecular Weight: 1870.87 g/mol
• Exact Mass: 1869.80
• IUPAC Name: 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-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)CCN(CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)CCOCCOCCOCCOCCNC(=O)n2cc(CCCI)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C79H120IN23O22/c1-49-67(111)96-60(46-65(107)108)75(119)98-58(44-51-16-5-3-6-17-51)73(117)94-54(71(115)92-56(69(113)90-49)23-14-31-87-77(81)82)21-9-11-29-85-62(104)25-34-102(64(106)27-36-122-38-40-124-42-43-125-41-39-123-37-33-89-79(121)103-48-53(100-101-103)20-13-28-80)35-26-63(105)86-30-12-10-22-55-72(116)93-57(24-15-32-88-78(83)84)70(114)91-50(2)68(112)97-61(47-66(109)110)76(120)99-59(74(118)95-55)45-52-18-7-4-8-19-52/h3-8,16-19,48-50,54-61H,9-15,20-47H2,1-2H3,(H,85,104)(H,86,105)(H,89,121)(H,90,113)(H,91,114)(H,92,115)(H,93,116)(H,94,117)(H,95,118)(H,96,111)(H,97,112)(H,98,119)(H,99,120)(H,107,108)(H,109,110)(H4,81,82,87)(H4,83,84,88)/t49-,50-,54-,55-,56-,57-,58+,59+,60-,61-/m0/s1
• InChIKey: HKNDOXMHTUPFLH-DUJYRBDDSA-N
• XLogP: -4.28
• TPSA: 664.64 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.87
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-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,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 87092087) is 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-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,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-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,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-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)CCN(CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)CCOCCOCCOCCOCCNC(=O)n2cc(CCCI)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is HKNDOXMHTUPFLH-DUJYRBDDSA-N. The full InChI is InChI=1S/C79H120IN23O22/c1-49-67(111)96-60(46-65(107)108)75(119)98-58(44-51-16-5-3-6-17-51)73(117)94-54(71(115)92-56(69(113)90-49)23-14-31-87-77(81)82)21-9-11-29-85-62(104)25-34-102(64(106)27-36-122-38-40-124-42-43-125-41-39-123-37-33-89-79(121)103-48-53(100-101-103)20-13-28-80)35-26-63(105)86-30-12-10-22-55-72(116)93-57(24-15-32-88-78(83)84)70(114)91-50(2)68(112)97-61(47-66(109)110)76(120)99-59(74(118)95-55)45-52-18-7-4-8-19-52/h3-8,16-19,48-50,54-61H,9-15,20-47H2,1-2H3,(H,85,104)(H,86,105)(H,89,121)(H,90,113)(H,91,114)(H,92,115)(H,93,116)(H,94,117)(H,95,118)(H,96,111)(H,97,112)(H,98,119)(H,99,120)(H,107,108)(H,109,110)(H4,81,82,87)(H4,83,84,88)/t49-,50-,54-,55-,56-,57-,58+,59+,60-,61-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1870.87 g/mol, XLogP of -4.28, 50 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S,14S)-5-benzyl-8-[4-[3-[[3-[4-[(2S,5S,8S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-[3-[2-[2-[2-[2-[[4-(3-iodopropyl)triazole-1-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 87092087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).