benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C82H98N20O10S — CID 71816928

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 71816928) has the molecular formula C82H98N20O10S and a molecular weight of 1555.88 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 71816928
• Molecular Formula: C82H98N20O10S
• Molecular Weight: 1555.88 g/mol
• Exact Mass: 1554.75
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)CCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C82H98N20O10S/c1-101(2)71-36-17-30-63-62(71)29-18-37-72(63)113(110,111)93-45-15-12-33-66(95-74(103)39-19-40-75(104)100-73-38-16-26-59(94-73)52-102(50-57-24-10-13-41-87-57)51-58-25-11-14-42-88-58)76(105)96-67(34-20-43-89-81(83)84)77(106)98-69(46-55-48-91-64-31-8-6-27-60(55)64)79(108)97-68(35-21-44-90-82(85)86)78(107)99-70(80(109)112-53-54-22-4-3-5-23-54)47-56-49-92-65-32-9-7-28-61(56)65/h3-11,13-14,16-18,22-32,36-38,41-42,48-49,66-70,91-93H,12,15,19-21,33-35,39-40,43-47,50-53H2,1-2H3,(H,95,103)(H,96,105)(H,97,108)(H,98,106)(H,99,107)(H4,83,84,89)(H4,85,86,90)(H,94,100,104)/t66-,67-,68-,69-,70-/m0/s1
• InChIKey: IZJFALTWSDBUNK-NQSOBCIXSA-N
• XLogP: 6.69
• TPSA: 447.60 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.88
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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 benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 71816928) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)CCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is IZJFALTWSDBUNK-NQSOBCIXSA-N. The full InChI is InChI=1S/C82H98N20O10S/c1-101(2)71-36-17-30-63-62(71)29-18-37-72(63)113(110,111)93-45-15-12-33-66(95-74(103)39-19-40-75(104)100-73-38-16-26-59(94-73)52-102(50-57-24-10-13-41-87-57)51-58-25-11-14-42-88-58)76(105)96-67(34-20-43-89-81(83)84)77(106)98-69(46-55-48-91-64-31-8-6-27-60(55)64)79(108)97-68(35-21-44-90-82(85)86)78(107)99-70(80(109)112-53-54-22-4-3-5-23-54)47-56-49-92-65-32-9-7-28-61(56)65/h3-11,13-14,16-18,22-32,36-38,41-42,48-49,66-70,91-93H,12,15,19-21,33-35,39-40,43-47,50-53H2,1-2H3,(H,95,103)(H,96,105)(H,97,108)(H,98,106)(H,99,107)(H4,83,84,89)(H4,85,86,90)(H,94,100,104)/t66-,67-,68-,69-,70-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 1555.88 g/mol, XLogP of 6.69, 43 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 71816928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).