N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide

C79H100N20O16 — CID 172916685

About N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide

N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide (PubChem CID 172916685) has the molecular formula C79H100N20O16 and a molecular weight of 1585.79 g/mol. Its IUPAC name is N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide.

Molecular Properties

• Compound Name: N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide
• PubChem CID: 172916685
• Molecular Formula: C79H100N20O16
• Molecular Weight: 1585.79 g/mol
• Exact Mass: 1584.76
• IUPAC Name: N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide
• SMILES: [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)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C79H100N20O16/c80-78(81)86-34-10-18-60-74(110)98-62(42-50-20-26-52-12-2-4-14-54(52)38-50)70(106)88-44-66(102)92-64(40-48-22-28-56(100)29-23-48)76(112)96-58(72(108)94-60)16-8-32-84-68(104)46-114-90-36-6-1-7-37-91-115-47-69(105)85-33-9-17-59-73(109)95-61(19-11-35-87-79(82)83)75(111)99-63(43-51-21-27-53-13-3-5-15-55(53)39-51)71(107)89-45-67(103)93-65(77(113)97-59)41-49-24-30-57(101)31-25-49/h2-5,12-15,20-31,36-39,58-65,100-101H,1,6-11,16-19,32-35,40-47H2,(H,84,104)(H,85,105)(H,88,106)(H,89,107)(H,92,102)(H,93,103)(H,94,108)(H,95,109)(H,96,112)(H,97,113)(H,98,110)(H,99,111)(H4,80,81,86)(H4,82,83,87)/b90-36+,91-37+/t58-,59-,60-,61-,62-,63-,64+,65?/m0/s1
• InChIKey: LKMDXJUNWVYZAU-HJFOZAQXSA-N
• XLogP: -0.69
• TPSA: 556.64 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.79
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide?

The IUPAC name of N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide (CID 172916685) is N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide.

What is the SMILES notation for N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide?

The canonical SMILES for N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide is [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)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide?

The InChIKey is LKMDXJUNWVYZAU-HJFOZAQXSA-N. The full InChI is InChI=1S/C79H100N20O16/c80-78(81)86-34-10-18-60-74(110)98-62(42-50-20-26-52-12-2-4-14-54(52)38-50)70(106)88-44-66(102)92-64(40-48-22-28-56(100)29-23-48)76(112)96-58(72(108)94-60)16-8-32-84-68(104)46-114-90-36-6-1-7-37-91-115-47-69(105)85-33-9-17-59-73(109)95-61(19-11-35-87-79(82)83)75(111)99-63(43-51-21-27-53-13-3-5-15-55(53)39-51)71(107)89-45-67(103)93-65(77(113)97-59)41-49-24-30-57(101)31-25-49/h2-5,12-15,20-31,36-39,58-65,100-101H,1,6-11,16-19,32-35,40-47H2,(H,84,104)(H,85,105)(H,88,106)(H,89,107)(H,92,102)(H,93,103)(H,94,108)(H,95,109)(H,96,112)(H,97,113)(H,98,110)(H,99,111)(H4,80,81,86)(H4,82,83,87)/b90-36+,91-37+/t58-,59-,60-,61-,62-,63-,64+,65?/m0/s1.

What are the key properties of N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide?

N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide has a molecular weight of 1585.79 g/mol, XLogP of -0.69, 34 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-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]oxyacetamide is sourced from PubChem (CID 172916685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).