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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C61H74F2N10O8S2 — CID 88562995

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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESC=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
InChIInChI=1S/C61H74F2N10O8S2/c1-6-14-42(62)19-13-20-50(74)46-33-82-58(68-46)48-29-44(31-72(48)60(80)51(37-15-9-7-10-16-37)70-54(76)35(2)64-4)66-56(78)40-21-23-41(24-22-40)57(79)67-45-30-49(59-69-47(34-83-59)53(75)39-25-27-43(63)28-26-39)73(32-45)61(81)52(38-17-11-8-12-18-38)71-55(77)36(3)65-5/h6,13-14,19,21-28,33-38,44-45,48-49,51-52,64-65H,1,7-12,15-18,20,29-32H2,2-5H3,(H,66,78)(H,67,79)(H,70,76)(H,71,77)/b19-13-,42-14+/t35-,36-,44-,45-,48-,49-,51-,52-/m0/s1
InChIKeyKWHBUFFJNZQTDL-PZNYBARMSA-N
MW1177.45 g/mol
LogP7.63
Rot. Bonds23

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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 88562995) has the molecular formula C61H74F2N10O8S2 and a molecular weight of 1177.45 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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID88562995
Molecular FormulaC61H74F2N10O8S2
Molecular Weight1177.45 g/mol
Exact Mass1176.51
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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESC=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
InChIInChI=1S/C61H74F2N10O8S2/c1-6-14-42(62)19-13-20-50(74)46-33-82-58(68-46)48-29-44(31-72(48)60(80)51(37-15-9-7-10-16-37)70-54(76)35(2)64-4)66-56(78)40-21-23-41(24-22-40)57(79)67-45-30-49(59-69-47(34-83-59)53(75)39-25-27-43(63)28-26-39)73(32-45)61(81)52(38-17-11-8-12-18-38)71-55(77)36(3)65-5/h6,13-14,19,21-28,33-38,44-45,48-49,51-52,64-65H,1,7-12,15-18,20,29-32H2,2-5H3,(H,66,78)(H,67,79)(H,70,76)(H,71,77)/b19-13-,42-14+/t35-,36-,44-,45-,48-,49-,51-,52-/m0/s1
InChIKeyKWHBUFFJNZQTDL-PZNYBARMSA-N
XLogP7.63
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.45
LogP ≤ 57.63
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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 88562995) 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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is C=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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is KWHBUFFJNZQTDL-PZNYBARMSA-N. The full InChI is InChI=1S/C61H74F2N10O8S2/c1-6-14-42(62)19-13-20-50(74)46-33-82-58(68-46)48-29-44(31-72(48)60(80)51(37-15-9-7-10-16-37)70-54(76)35(2)64-4)66-56(78)40-21-23-41(24-22-40)57(79)67-45-30-49(59-69-47(34-83-59)53(75)39-25-27-43(63)28-26-39)73(32-45)61(81)52(38-17-11-8-12-18-38)71-55(77)36(3)65-5/h6,13-14,19,21-28,33-38,44-45,48-49,51-52,64-65H,1,7-12,15-18,20,29-32H2,2-5H3,(H,66,78)(H,67,79)(H,70,76)(H,71,77)/b19-13-,42-14+/t35-,36-,44-,45-,48-,49-,51-,52-/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-fluoroocta-3,5,7-trienoyl]-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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1177.45 g/mol, XLogP of 7.63, 23 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-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 88562995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).