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

C61H73FN10O8S2 — CID 91269188

IUPAC4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1nc(C(=O)c2ccc(C)cc2)cs1)C1CCCCC1
InChIInChI=1S/C61H73FN10O8S2/c1-34-16-18-39(19-17-34)52(73)46-32-81-58(67-46)48-28-44(30-71(48)60(79)50(37-12-8-6-9-13-37)69-54(75)35(2)63-4)65-56(77)41-20-22-42(23-21-41)57(78)66-45-29-49(59-68-47(33-82-59)53(74)40-24-26-43(62)27-25-40)72(31-45)61(80)51(38-14-10-7-11-15-38)70-55(76)36(3)64-5/h16-27,32-33,35-38,44-45,48-51,63-64H,6-15,28-31H2,1-5H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)
InChIKeyDUQLWFKHMXZXGX-UHFFFAOYSA-N
MW1157.45 g/mol
LogP7.00
Rot. Bonds20

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

4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 91269188) has the molecular formula C61H73FN10O8S2 and a molecular weight of 1157.45 g/mol. Its IUPAC name is 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID91269188
Molecular FormulaC61H73FN10O8S2
Molecular Weight1157.45 g/mol
Exact Mass1156.50
IUPAC Name4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1nc(C(=O)c2ccc(C)cc2)cs1)C1CCCCC1
InChIInChI=1S/C61H73FN10O8S2/c1-34-16-18-39(19-17-34)52(73)46-32-81-58(67-46)48-28-44(30-71(48)60(79)50(37-12-8-6-9-13-37)69-54(75)35(2)63-4)65-56(77)41-20-22-42(23-21-41)57(78)66-45-29-49(59-68-47(33-82-59)53(74)40-24-26-43(62)27-25-40)72(31-45)61(80)51(38-14-10-7-11-15-38)70-55(76)36(3)64-5/h16-27,32-33,35-38,44-45,48-51,63-64H,6-15,28-31H2,1-5H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)
InChIKeyDUQLWFKHMXZXGX-UHFFFAOYSA-N
XLogP7.00
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.45
LogP ≤ 57.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 88562839
N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 75060167
1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 75060166
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087
(2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide
CID 153380081
(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 155068142
N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
CID 142367993
N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71133726
N-[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 138690841
6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 91159203
1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936238

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 91269188) is 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1nc(C(=O)c2ccc(C)cc2)cs1)C1CCCCC1.
What is the InChIKey of 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is DUQLWFKHMXZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73FN10O8S2/c1-34-16-18-39(19-17-34)52(73)46-32-81-58(67-46)48-28-44(30-71(48)60(79)50(37-12-8-6-9-13-37)69-54(75)35(2)63-4)65-56(77)41-20-22-42(23-21-41)57(78)66-45-29-49(59-68-47(33-82-59)53(74)40-24-26-43(62)27-25-40)72(31-45)61(80)51(38-14-10-7-11-15-38)70-55(76)36(3)64-5/h16-27,32-33,35-38,44-45,48-51,63-64H,6-15,28-31H2,1-5H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76).
What are the key properties of 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1157.45 g/mol, XLogP of 7.00, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 91269188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).