N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

C83H110ClN17O13 — CID 91498390

About N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide (PubChem CID 91498390) has the molecular formula C83H110ClN17O13 and a molecular weight of 1589.35 g/mol. Its IUPAC name is N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
• PubChem CID: 91498390
• Molecular Formula: C83H110ClN17O13
• Molecular Weight: 1589.35 g/mol
• Exact Mass: 1587.82
• IUPAC Name: N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
• SMILES: CC(=O)NC(Cc1ccc2ccccc2c1)/C(C)=N/C(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)c1cccnc1)C(=O)NC(CCCCNC(=O)c1cccnc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
• InChI: InChI=1S/C83H110ClN17O13/c1-51(2)42-68(78(109)97-66(27-12-13-38-89-52(3)4)83(114)101-41-19-28-72(101)82(113)93-54(6)73(85)104)98-77(108)65(26-11-15-40-91-75(106)62-24-18-37-88-49-62)95-76(107)64(25-10-14-39-90-74(105)61-23-17-36-87-48-61)96-81(112)71(50-102)100-80(111)70(46-58-20-16-35-86-47-58)99-79(110)69(44-56-30-33-63(84)34-31-56)92-53(5)67(94-55(7)103)45-57-29-32-59-21-8-9-22-60(59)43-57/h8-9,16-18,20-24,29-37,43,47-49,51-52,54,64-72,89,102H,10-15,19,25-28,38-42,44-46,50H2,1-7H3,(H2,85,104)(H,90,105)(H,91,106)(H,93,113)(H,94,103)(H,95,107)(H,96,112)(H,97,109)(H,98,108)(H,99,110)(H,100,111)/b92-53+
• InChIKey: FDQJJDCABFMPHN-FWMBBTPRSA-N
• XLogP: 4.34
• TPSA: 437.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.35
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide (CID 91498390) is N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide is CC(=O)NC(Cc1ccc2ccccc2c1)/C(C)=N/C(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)c1cccnc1)C(=O)NC(CCCCNC(=O)c1cccnc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O.

What is the InChIKey of N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The InChIKey is FDQJJDCABFMPHN-FWMBBTPRSA-N. The full InChI is InChI=1S/C83H110ClN17O13/c1-51(2)42-68(78(109)97-66(27-12-13-38-89-52(3)4)83(114)101-41-19-28-72(101)82(113)93-54(6)73(85)104)98-77(108)65(26-11-15-40-91-75(106)62-24-18-37-88-49-62)95-76(107)64(25-10-14-39-90-74(105)61-23-17-36-87-48-61)96-81(112)71(50-102)100-80(111)70(46-58-20-16-35-86-47-58)99-79(110)69(44-56-30-33-63(84)34-31-56)92-53(5)67(94-55(7)103)45-57-29-32-59-21-8-9-22-60(59)43-57/h8-9,16-18,20-24,29-37,43,47-49,51-52,54,64-72,89,102H,10-15,19,25-28,38-42,44-46,50H2,1-7H3,(H2,85,104)(H,90,105)(H,91,106)(H,93,113)(H,94,103)(H,95,107)(H,96,112)(H,97,109)(H,98,108)(H,99,110)(H,100,111)/b92-53+.

What are the key properties of N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide has a molecular weight of 1589.35 g/mol, XLogP of 4.34, 46 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbutan-2-ylidene)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[1-[[1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 91498390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).