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

C60H74F2N10O8S2 — CID 143936197

IUPAC4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESC/C=C(F)\C=C/CC(=O)c1csc([C@@H]2C[C@H](NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](c5nc(C(=O)c6ccc(F)cc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)n1
InChIInChI=1S/C60H74F2N10O8S2/c1-6-41(61)18-13-19-49(73)45-32-81-57(67-45)47-28-43(30-71(47)59(79)50(36-14-9-7-10-15-36)69-53(75)34(2)63-4)65-55(77)39-20-22-40(23-21-39)56(78)66-44-29-48(58-68-46(33-82-58)52(74)38-24-26-42(62)27-25-38)72(31-44)60(80)51(37-16-11-8-12-17-37)70-54(76)35(3)64-5/h6,13,18,20-27,32-37,43-44,47-48,50-51,63-64H,7-12,14-17,19,28-31H2,1-5H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)/b18-13-,41-6+/t34-,35-,43-,44-,47-,48-,50-,51-/m0/s1
InChIKeyJMFIUPJHRRIPOK-TVTAAMGOSA-N
MW1165.44 g/mol
LogP7.46
Rot. Bonds22

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

4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143936197) has the molecular formula C60H74F2N10O8S2 and a molecular weight of 1165.44 g/mol. Its IUPAC name is 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID143936197
Molecular FormulaC60H74F2N10O8S2
Molecular Weight1165.44 g/mol
Exact Mass1164.51
IUPAC Name4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESC/C=C(F)\C=C/CC(=O)c1csc([C@@H]2C[C@H](NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](c5nc(C(=O)c6ccc(F)cc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)n1
InChIInChI=1S/C60H74F2N10O8S2/c1-6-41(61)18-13-19-49(73)45-32-81-57(67-45)47-28-43(30-71(47)59(79)50(36-14-9-7-10-15-36)69-53(75)34(2)63-4)65-55(77)39-20-22-40(23-21-39)56(78)66-44-29-48(58-68-46(33-82-58)52(74)38-24-26-42(62)27-25-38)72(31-44)60(80)51(37-16-11-8-12-17-37)70-54(76)35(3)64-5/h6,13,18,20-27,32-37,43-44,47-48,50-51,63-64H,7-12,14-17,19,28-31H2,1-5H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)/b18-13-,41-6+/t34-,35-,43-,44-,47-,48-,50-,51-/m0/s1
InChIKeyJMFIUPJHRRIPOK-TVTAAMGOSA-N
XLogP7.46
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.44
LogP ≤ 57.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-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 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143936197) is 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is C/C=C(F)\C=C/CC(=O)c1csc([C@@H]2C[C@H](NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](c5nc(C(=O)c6ccc(F)cc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)n1.
What is the InChIKey of 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is JMFIUPJHRRIPOK-TVTAAMGOSA-N. The full InChI is InChI=1S/C60H74F2N10O8S2/c1-6-41(61)18-13-19-49(73)45-32-81-57(67-45)47-28-43(30-71(47)59(79)50(36-14-9-7-10-15-36)69-53(75)34(2)63-4)65-55(77)39-20-22-40(23-21-39)56(78)66-44-29-48(58-68-46(33-82-58)52(74)38-24-26-42(62)27-25-38)72(31-44)60(80)51(37-16-11-8-12-17-37)70-54(76)35(3)64-5/h6,13,18,20-27,32-37,43-44,47-48,50-51,63-64H,7-12,14-17,19,28-31H2,1-5H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)/b18-13-,41-6+/t34-,35-,43-,44-,47-,48-,50-,51-/m0/s1.
What are the key properties of 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1165.44 g/mol, XLogP of 7.46, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143936197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).