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-butyltriazole-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

C80H123N23O22 — CID 59247941

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-butyltriazole-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-butyltriazole-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 59247941) has the molecular formula C80H123N23O22 and a molecular weight of 1759.00 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-butyltriazole-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-butyltriazole-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: 59247941
• Molecular Formula: C80H123N23O22
• Molecular Weight: 1759.00 g/mol
• Exact Mass: 1757.92
• 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-butyltriazole-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(CCCC)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C80H123N23O22/c1-4-5-22-54-49-103(101-100-54)80(121)89-34-38-123-40-42-125-44-43-124-41-39-122-37-29-65(106)102(35-27-63(104)85-30-14-12-23-55-72(115)92-57(25-16-32-87-78(81)82)70(113)90-50(2)68(111)96-61(47-66(107)108)76(119)98-59(74(117)94-55)45-52-18-8-6-9-19-52)36-28-64(105)86-31-15-13-24-56-73(116)93-58(26-17-33-88-79(83)84)71(114)91-51(3)69(112)97-62(48-67(109)110)77(120)99-60(75(118)95-56)46-53-20-10-7-11-21-53/h6-11,18-21,49-51,55-62H,4-5,12-17,22-48H2,1-3H3,(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)/t50-,51-,55-,56-,57-,58-,59+,60+,61-,62-/m0/s1
• InChIKey: CABMHCATLOGOIZ-HRHHNPCKSA-N
• XLogP: -4.31
• 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	1759.00
LogP ≤ 5	-4.31
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': '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,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-butyltriazole-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-butyltriazole-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 59247941) 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-butyltriazole-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-butyltriazole-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-butyltriazole-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(CCCC)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-butyltriazole-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 CABMHCATLOGOIZ-HRHHNPCKSA-N. The full InChI is InChI=1S/C80H123N23O22/c1-4-5-22-54-49-103(101-100-54)80(121)89-34-38-123-40-42-125-44-43-124-41-39-122-37-29-65(106)102(35-27-63(104)85-30-14-12-23-55-72(115)92-57(25-16-32-87-78(81)82)70(113)90-50(2)68(111)96-61(47-66(107)108)76(119)98-59(74(117)94-55)45-52-18-8-6-9-19-52)36-28-64(105)86-31-15-13-24-56-73(116)93-58(26-17-33-88-79(83)84)71(114)91-51(3)69(112)97-62(48-67(109)110)77(120)99-60(75(118)95-56)46-53-20-10-7-11-21-53/h6-11,18-21,49-51,55-62H,4-5,12-17,22-48H2,1-3H3,(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)/t50-,51-,55-,56-,57-,58-,59+,60+,61-,62-/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-butyltriazole-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-butyltriazole-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 1759.00 g/mol, XLogP of -4.31, 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-butyltriazole-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 59247941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).