[5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium

C83H111ClN17O13+ — CID 58960198

About [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium

[5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium (PubChem CID 58960198) has the molecular formula C83H111ClN17O13+ and a molecular weight of 1590.36 g/mol. Its IUPAC name is [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium.

Molecular Properties

• Compound Name: [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium
• PubChem CID: 58960198
• Molecular Formula: C83H111ClN17O13+
• Molecular Weight: 1590.36 g/mol
• Exact Mass: 1588.82
• IUPAC Name: [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium
• SMILES: C=C(NC(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(CCCC[NH2+]C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(Cc1ccc2ccccc2c1)NC(C)=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/h8-9,16-18,20-24,29-37,43,47-49,51-52,54,64-72,89,92,102H,5,10-15,19,25-28,38-42,44-46,50H2,1-4,6-7H3,(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)/p+1
• InChIKey: SZSHHGWGNSJPSP-UHFFFAOYSA-O
• XLogP: 2.95
• TPSA: 441.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.36
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium?

The IUPAC name of [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium (CID 58960198) is [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium.

What is the SMILES notation for [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium?

The canonical SMILES for [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium is C=C(NC(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(CCCC[NH2+]C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(Cc1ccc2ccccc2c1)NC(C)=O.

What is the InChIKey of [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium?

The InChIKey is SZSHHGWGNSJPSP-UHFFFAOYSA-O. 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/h8-9,16-18,20-24,29-37,43,47-49,51-52,54,64-72,89,92,102H,5,10-15,19,25-28,38-42,44-46,50H2,1-4,6-7H3,(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)/p+1.

What are the key properties of [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium?

[5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium has a molecular weight of 1590.36 g/mol, XLogP of 2.95, 47 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[[2-[[2-[[2-[[2-[[2-[(3-acetamido-4-naphthalen-2-ylbut-1-en-2-yl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-6-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-propan-2-ylazanium is sourced from PubChem (CID 58960198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).