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

C81H97N23O9 — CID 71817060

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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)N[C@@H](CCCN/C(N)=N/[H])C(=O)OCc1ccccc1
InChIInChI=1S/C81H97N23O9/c82-79(83)90-38-16-30-64(98-75(109)67(41-52-44-93-61-27-7-4-24-58(52)61)97-71(105)34-15-35-72(106)103-70-33-14-23-57(96-70)49-104(47-55-21-10-12-36-88-55)48-56-22-11-13-37-89-56)73(107)101-68(42-53-45-94-62-28-8-5-25-59(53)62)76(110)99-65(31-17-39-91-80(84)85)74(108)102-69(43-54-46-95-63-29-9-6-26-60(54)63)77(111)100-66(32-18-40-92-81(86)87)78(112)113-50-51-19-2-1-3-20-51/h1-14,19-29,33,36-37,44-46,64-69,93-95H,15-18,30-32,34-35,38-43,47-50H2,(H,97,105)(H,98,109)(H,99,110)(H,100,111)(H,101,107)(H,102,108)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H,96,103,106)/t64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyKMUPLVOTINSGKS-FDUKIOHSSA-N
MW1536.82 g/mol
LogP4.80
Rot. Bonds43

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

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate (PubChem CID 71817060) has the molecular formula C81H97N23O9 and a molecular weight of 1536.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate
PubChem CID71817060
Molecular FormulaC81H97N23O9
Molecular Weight1536.82 g/mol
Exact Mass1535.78
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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)N[C@@H](CCCN/C(N)=N/[H])C(=O)OCc1ccccc1
InChIInChI=1S/C81H97N23O9/c82-79(83)90-38-16-30-64(98-75(109)67(41-52-44-93-61-27-7-4-24-58(52)61)97-71(105)34-15-35-72(106)103-70-33-14-23-57(96-70)49-104(47-55-21-10-12-36-88-55)48-56-22-11-13-37-89-56)73(107)101-68(42-53-45-94-62-28-8-5-25-59(53)62)76(110)99-65(31-17-39-91-80(84)85)74(108)102-69(43-54-46-95-63-29-9-6-26-60(54)63)77(111)100-66(32-18-40-92-81(86)87)78(112)113-50-51-19-2-1-3-20-51/h1-14,19-29,33,36-37,44-46,64-69,93-95H,15-18,30-32,34-35,38-43,47-50H2,(H,97,105)(H,98,109)(H,99,110)(H,100,111)(H,101,107)(H,102,108)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H,96,103,106)/t64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyKMUPLVOTINSGKS-FDUKIOHSSA-N
XLogP4.80
TPSA504.98 Ų
H-Bond Donors19
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.82
LogP ≤ 54.80
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1016

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'}

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate (CID 71817060) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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)N[C@@H](CCCN/C(N)=N/[H])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate?
The InChIKey is KMUPLVOTINSGKS-FDUKIOHSSA-N. The full InChI is InChI=1S/C81H97N23O9/c82-79(83)90-38-16-30-64(98-75(109)67(41-52-44-93-61-27-7-4-24-58(52)61)97-71(105)34-15-35-72(106)103-70-33-14-23-57(96-70)49-104(47-55-21-10-12-36-88-55)48-56-22-11-13-37-89-56)73(107)101-68(42-53-45-94-62-28-8-5-25-59(53)62)76(110)99-65(31-17-39-91-80(84)85)74(108)102-69(43-54-46-95-63-29-9-6-26-60(54)63)77(111)100-66(32-18-40-92-81(86)87)78(112)113-50-51-19-2-1-3-20-51/h1-14,19-29,33,36-37,44-46,64-69,93-95H,15-18,30-32,34-35,38-43,47-50H2,(H,97,105)(H,98,109)(H,99,110)(H,100,111)(H,101,107)(H,102,108)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H,96,103,106)/t64-,65-,66-,67-,68-,69-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate has a molecular weight of 1536.82 g/mol, XLogP of 4.80, 43 rotatable bonds, 19 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate is sourced from PubChem (CID 71817060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).