2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial

C85H109N19O18 — CID 172945888

About 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial

2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial (PubChem CID 172945888) has the molecular formula C85H109N19O18 and a molecular weight of 1684.92 g/mol. Its IUPAC name is 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial.

Molecular Properties

• Compound Name: 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial
• PubChem CID: 172945888
• Molecular Formula: C85H109N19O18
• Molecular Weight: 1684.92 g/mol
• Exact Mass: 1683.82
• IUPAC Name: 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial
• SMILES: O=CCCCC=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)CO/N=C/CCC/C=N/OCC(=O)NCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C80H101N19O16.C5H8O2/c81-79(82)87-34-10-18-60-76(111)98-64(42-51-20-26-53-12-2-4-14-55(53)38-51)73(108)89-45-68(103)93-63(40-49-22-28-58(100)29-23-49)67(102)44-57(72(107)95-60)16-8-32-85-70(105)47-114-91-36-6-1-7-37-92-115-48-71(106)86-33-9-17-61-75(110)96-62(19-11-35-88-80(83)84)77(112)99-65(43-52-21-27-54-13-3-5-15-56(54)39-52)74(109)90-46-69(104)94-66(78(113)97-61)41-50-24-30-59(101)31-25-50;6-4-2-1-3-5-7/h2-5,12-15,20-31,36-39,57,60-66,100-101H,1,6-11,16-19,32-35,40-48H2,(H,85,105)(H,86,106)(H,89,108)(H,90,109)(H,93,103)(H,94,104)(H,95,107)(H,96,110)(H,97,113)(H,98,111)(H,99,112)(H4,81,82,87)(H4,83,84,88);4-5H,1-3H2/b91-36+,92-37+;/t57-,60+,61+,62+,63-,64+,65+,66-;/m1./s1
• InChIKey: DCFNEIWALAFGBW-CFEXJUMISA-N
• XLogP: 0.95
• TPSA: 578.75 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.92
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial?

The IUPAC name of 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial (CID 172945888) is 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial.

What is the SMILES notation for 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial?

The canonical SMILES for 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial is O=CCCCC=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)CO/N=C/CCC/C=N/OCC(=O)NCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial?

The InChIKey is DCFNEIWALAFGBW-CFEXJUMISA-N. The full InChI is InChI=1S/C80H101N19O16.C5H8O2/c81-79(82)87-34-10-18-60-76(111)98-64(42-51-20-26-53-12-2-4-14-55(53)38-51)73(108)89-45-68(103)93-63(40-49-22-28-58(100)29-23-49)67(102)44-57(72(107)95-60)16-8-32-85-70(105)47-114-91-36-6-1-7-37-92-115-48-71(106)86-33-9-17-61-75(110)96-62(19-11-35-88-80(83)84)77(112)99-65(43-52-21-27-54-13-3-5-15-56(54)39-52)74(109)90-46-69(104)94-66(78(113)97-61)41-50-24-30-59(101)31-25-50;6-4-2-1-3-5-7/h2-5,12-15,20-31,36-39,57,60-66,100-101H,1,6-11,16-19,32-35,40-48H2,(H,85,105)(H,86,106)(H,89,108)(H,90,109)(H,93,103)(H,94,104)(H,95,107)(H,96,110)(H,97,113)(H,98,111)(H,99,112)(H4,81,82,87)(H4,83,84,88);4-5H,1-3H2/b91-36+,92-37+;/t57-,60+,61+,62+,63-,64+,65+,66-;/m1./s1.

What are the key properties of 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial?

2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial has a molecular weight of 1684.92 g/mol, XLogP of 0.95, 38 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial is sourced from PubChem (CID 172945888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).