1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C59H72F2N10O8S2 — CID 91470759

IUPAC1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC=C(F)C/C=C/C(=O)c1csc(C2CC(NC(=O)c3ccc(C(=O)NC4CC(c5nc(C(=O)c6ccc(F)cc6)cs5)N(C(=O)C(NC(=O)C(C)NC)C5CCCCC5)C4)cc3)CN2C(=O)C(NC(=O)CNC)C2CCCCC2)n1
InChIInChI=1S/C59H72F2N10O8S2/c1-5-40(60)17-12-18-48(72)44-32-80-56(66-44)46-27-42(30-70(46)58(78)50(68-49(73)29-62-3)35-13-8-6-9-14-35)64-54(76)38-19-21-39(22-20-38)55(77)65-43-28-47(57-67-45(33-81-57)52(74)37-23-25-41(61)26-24-37)71(31-43)59(79)51(36-15-10-7-11-16-36)69-53(75)34(2)63-4/h5,12,18-26,32-36,42-43,46-47,50-51,62-63H,6-11,13-17,27-31H2,1-4H3,(H,64,76)(H,65,77)(H,68,73)(H,69,75)/b18-12+,40-5?
InChIKeyFFUBMRWQECIMLX-RNRBUJGOSA-N
MW1151.42 g/mol
LogP7.07
Rot. Bonds22

About 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 91470759) has the molecular formula C59H72F2N10O8S2 and a molecular weight of 1151.42 g/mol. Its IUPAC name is 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID91470759
Molecular FormulaC59H72F2N10O8S2
Molecular Weight1151.42 g/mol
Exact Mass1150.49
IUPAC Name1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC=C(F)C/C=C/C(=O)c1csc(C2CC(NC(=O)c3ccc(C(=O)NC4CC(c5nc(C(=O)c6ccc(F)cc6)cs5)N(C(=O)C(NC(=O)C(C)NC)C5CCCCC5)C4)cc3)CN2C(=O)C(NC(=O)CNC)C2CCCCC2)n1
InChIInChI=1S/C59H72F2N10O8S2/c1-5-40(60)17-12-18-48(72)44-32-80-56(66-44)46-27-42(30-70(46)58(78)50(68-49(73)29-62-3)35-13-8-6-9-14-35)64-54(76)38-19-21-39(22-20-38)55(77)65-43-28-47(57-67-45(33-81-57)52(74)37-23-25-41(61)26-24-37)71(31-43)59(79)51(36-15-10-7-11-16-36)69-53(75)34(2)63-4/h5,12,18-26,32-36,42-43,46-47,50-51,62-63H,6-11,13-17,27-31H2,1-4H3,(H,64,76)(H,65,77)(H,68,73)(H,69,75)/b18-12+,40-5?
InChIKeyFFUBMRWQECIMLX-RNRBUJGOSA-N
XLogP7.07
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.42
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 91470759) is 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC=C(F)C/C=C/C(=O)c1csc(C2CC(NC(=O)c3ccc(C(=O)NC4CC(c5nc(C(=O)c6ccc(F)cc6)cs5)N(C(=O)C(NC(=O)C(C)NC)C5CCCCC5)C4)cc3)CN2C(=O)C(NC(=O)CNC)C2CCCCC2)n1.
What is the InChIKey of 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is FFUBMRWQECIMLX-RNRBUJGOSA-N. The full InChI is InChI=1S/C59H72F2N10O8S2/c1-5-40(60)17-12-18-48(72)44-32-80-56(66-44)46-27-42(30-70(46)58(78)50(68-49(73)29-62-3)35-13-8-6-9-14-35)64-54(76)38-19-21-39(22-20-38)55(77)65-43-28-47(57-67-45(33-81-57)52(74)37-23-25-41(61)26-24-37)71(31-43)59(79)51(36-15-10-7-11-16-36)69-53(75)34(2)63-4/h5,12,18-26,32-36,42-43,46-47,50-51,62-63H,6-11,13-17,27-31H2,1-4H3,(H,64,76)(H,65,77)(H,68,73)(H,69,75)/b18-12+,40-5?.
What are the key properties of 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1151.42 g/mol, XLogP of 7.07, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 91470759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).