N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C90H123N13O22 — CID 146588075

About N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 146588075) has the molecular formula C90H123N13O22 and a molecular weight of 1739.04 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• PubChem CID: 146588075
• Molecular Formula: C90H123N13O22
• Molecular Weight: 1739.04 g/mol
• Exact Mass: 1737.89
• IUPAC Name: N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• SMILES: COc1ccc(CC(NC(=O)C(CO)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCCC2)C(=O)C2(C)CO2)c(C2CCC3C(CC(NC(=O)C(Cc4ccc(OC)c(C5CCC=C5CC(NC(=O)C(Cc5ccnc(OC)c5)NC(=O)C(C)NC(=O)CN5CCOCC5)C(=O)C5(C)CO5)c4)NC(=O)C(C)NC(=O)CN4CCOCC4)C(=O)C4(C)CO4)C23)c1
• InChI: InChI=1S/C90H123N13O22/c1-52(92-74(105)45-101-24-30-120-31-25-101)82(111)98-69(38-55-16-21-73(118-7)64(36-55)60-15-11-14-57(60)41-67(80(109)89(4)50-124-89)96-84(113)70(39-56-22-23-91-77(40-56)119-8)99-83(112)53(2)93-75(106)46-102-26-32-121-33-27-102)85(114)97-68(81(110)90(5)51-125-90)44-65-62-20-19-61(78(62)65)63-43-59(117-6)18-17-58(63)42-71(100-87(116)72(48-104)94-76(107)47-103-28-34-122-35-29-103)86(115)95-66(37-54-12-9-10-13-54)79(108)88(3)49-123-88/h12,14,16-18,21-23,36,40,43,52-53,60-62,65-72,78,104H,9-11,13,15,19-20,24-35,37-39,41-42,44-51H2,1-8H3,(H,92,105)(H,93,106)(H,94,107)(H,95,115)(H,96,113)(H,97,114)(H,98,111)(H,99,112)(H,100,116)
• InChIKey: KBGKEDOVWOYORZ-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 448.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.04
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	10
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-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The IUPAC name of N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 146588075) is N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

What is the SMILES notation for N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The canonical SMILES for N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is COc1ccc(CC(NC(=O)C(CO)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCCC2)C(=O)C2(C)CO2)c(C2CCC3C(CC(NC(=O)C(Cc4ccc(OC)c(C5CCC=C5CC(NC(=O)C(Cc5ccnc(OC)c5)NC(=O)C(C)NC(=O)CN5CCOCC5)C(=O)C5(C)CO5)c4)NC(=O)C(C)NC(=O)CN4CCOCC4)C(=O)C4(C)CO4)C23)c1.

What is the InChIKey of N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The InChIKey is KBGKEDOVWOYORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H123N13O22/c1-52(92-74(105)45-101-24-30-120-31-25-101)82(111)98-69(38-55-16-21-73(118-7)64(36-55)60-15-11-14-57(60)41-67(80(109)89(4)50-124-89)96-84(113)70(39-56-22-23-91-77(40-56)119-8)99-83(112)53(2)93-75(106)46-102-26-32-121-33-27-102)85(114)97-68(81(110)90(5)51-125-90)44-65-62-20-19-61(78(62)65)63-43-59(117-6)18-17-58(63)42-71(100-87(116)72(48-104)94-76(107)47-103-28-34-122-35-29-103)86(115)95-66(37-54-12-9-10-13-54)79(108)88(3)49-123-88/h12,14,16-18,21-23,36,40,43,52-53,60-62,65-72,78,104H,9-11,13,15,19-20,24-35,37-39,41-42,44-51H2,1-8H3,(H,92,105)(H,93,106)(H,94,107)(H,95,115)(H,96,113)(H,97,114)(H,98,111)(H,99,112)(H,100,116).

What are the key properties of N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide has a molecular weight of 1739.04 g/mol, XLogP of 0.43, 45 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-oxopropyl]-5-methoxyphenyl]-6-bicyclo[3.1.0]hexanyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-[4-methoxy-3-[2-[2-[[3-(2-methoxy-4-pyridinyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]cyclopent-2-en-1-yl]phenyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 146588075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).