N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C91H123F3N12O23 — CID 146587778

About N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 146587778) has the molecular formula C91H123F3N12O23 and a molecular weight of 1810.04 g/mol. Its IUPAC name is N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• PubChem CID: 146587778
• Molecular Formula: C91H123F3N12O23
• Molecular Weight: 1810.04 g/mol
• Exact Mass: 1808.88
• IUPAC Name: N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• SMILES: COc1ccc(C(O)C(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1-c1cc(C(O)C(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCC(C3CCC(CC(NC(=O)C(Cc4ccc(OC(F)(F)F)cc4)NC(=O)C(C)NC(=O)CN4CCOCC4)C(=O)C4(C)CO4)C3)C2)C(=O)C2(C)CO2)ccc1OC
• InChI: InChI=1S/C91H123F3N12O23/c1-52(95-72(107)46-104-26-32-123-33-27-104)82(115)101-69(41-56-16-22-63(23-17-56)129-91(92,93)94)85(118)98-67(80(113)89(5)50-127-89)42-57-14-18-59(38-57)60-19-15-58(39-60)43-68(81(114)90(6)51-128-90)100-87(120)76(103-84(117)54(3)97-74(109)48-106-30-36-125-37-31-106)78(111)62-21-25-71(122-8)65(45-62)64-44-61(20-24-70(64)121-7)77(110)75(102-83(116)53(2)96-73(108)47-105-28-34-124-35-29-105)86(119)99-66(79(112)88(4)49-126-88)40-55-12-10-9-11-13-55/h12,15-17,20-25,44-45,52-54,57,59-60,66-69,75-78,110-111H,9-11,13-14,18-19,26-43,46-51H2,1-8H3,(H,95,107)(H,96,108)(H,97,109)(H,98,118)(H,99,119)(H,100,120)(H,101,115)(H,102,116)(H,103,117)
• InChIKey: PPOSFHJILYAADC-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 456.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.04
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The IUPAC name of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 146587778) is N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

What is the SMILES notation for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The canonical SMILES for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is COc1ccc(C(O)C(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1-c1cc(C(O)C(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCC(C3CCC(CC(NC(=O)C(Cc4ccc(OC(F)(F)F)cc4)NC(=O)C(C)NC(=O)CN4CCOCC4)C(=O)C4(C)CO4)C3)C2)C(=O)C2(C)CO2)ccc1OC.

What is the InChIKey of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The InChIKey is PPOSFHJILYAADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H123F3N12O23/c1-52(95-72(107)46-104-26-32-123-33-27-104)82(115)101-69(41-56-16-22-63(23-17-56)129-91(92,93)94)85(118)98-67(80(113)89(5)50-127-89)42-57-14-18-59(38-57)60-19-15-58(39-60)43-68(81(114)90(6)51-128-90)100-87(120)76(103-84(117)54(3)97-74(109)48-106-30-36-125-37-31-106)78(111)62-21-25-71(122-8)65(45-62)64-44-61(20-24-70(64)121-7)77(110)75(102-83(116)53(2)96-73(108)47-105-28-34-124-35-29-105)86(119)99-66(79(112)88(4)49-126-88)40-55-12-10-9-11-13-55/h12,15-17,20-25,44-45,52-54,57,59-60,66-69,75-78,110-111H,9-11,13-14,18-19,26-43,46-51H2,1-8H3,(H,95,107)(H,96,108)(H,97,109)(H,98,118)(H,99,119)(H,100,120)(H,101,115)(H,102,116)(H,103,117).

What are the key properties of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide has a molecular weight of 1810.04 g/mol, XLogP of 2.50, 44 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-hydroxy-3-[3-[5-[1-hydroxy-3-[[1-(2-methyloxiran-2-yl)-3-[4-[3-[3-(2-methyloxiran-2-yl)-2-[[2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-oxopropyl]cyclopentyl]cyclopenten-1-yl]-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-2-methoxyphenyl]-4-methoxyphenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 146587778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).