N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C52H50N8O2S2 — CID 154695574

IUPACN-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@@H]2CCC[C@@H](c3ccccc3)C2)cs1)c1cc(-c2cc(Cn3cccc3C(=O)Nc3nc([C@H]4CCC[C@@H](c5ccccc5)C4)cs3)ccn2)cn1Cc1ccncc1
InChIInChI=1S/C52H50N8O2S2/c61-49(57-51-55-45(33-63-51)41-16-7-14-39(27-41)37-10-3-1-4-11-37)47-18-9-25-59(47)31-36-21-24-54-44(26-36)43-29-48(60(32-43)30-35-19-22-53-23-20-35)50(62)58-52-56-46(34-64-52)42-17-8-15-40(28-42)38-12-5-2-6-13-38/h1-6,9-13,18-26,29,32-34,39-42H,7-8,14-17,27-28,30-31H2,(H,55,57,61)(H,56,58,62)/t39-,40-,41+,42-/m1/s1
InChIKeyJEGSYIQATGUPIK-KSLRFPEVSA-N
MW883.16 g/mol
LogP12.14
Rot. Bonds13

About N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695574) has the molecular formula C52H50N8O2S2 and a molecular weight of 883.16 g/mol. Its IUPAC name is N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695574
Molecular FormulaC52H50N8O2S2
Molecular Weight883.16 g/mol
Exact Mass882.35
IUPAC NameN-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@@H]2CCC[C@@H](c3ccccc3)C2)cs1)c1cc(-c2cc(Cn3cccc3C(=O)Nc3nc([C@H]4CCC[C@@H](c5ccccc5)C4)cs3)ccn2)cn1Cc1ccncc1
InChIInChI=1S/C52H50N8O2S2/c61-49(57-51-55-45(33-63-51)41-16-7-14-39(27-41)37-10-3-1-4-11-37)47-18-9-25-59(47)31-36-21-24-54-44(26-36)43-29-48(60(32-43)30-35-19-22-53-23-20-35)50(62)58-52-56-46(34-64-52)42-17-8-15-40(28-42)38-12-5-2-6-13-38/h1-6,9-13,18-26,29,32-34,39-42H,7-8,14-17,27-28,30-31H2,(H,55,57,61)(H,56,58,62)/t39-,40-,41+,42-/m1/s1
InChIKeyJEGSYIQATGUPIK-KSLRFPEVSA-N
XLogP12.14
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.16
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53245816
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 137636047
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 137646365
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 137660783
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53247638
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56597899
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
CID 56597900
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56598036
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56600750
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56600953
5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56601543
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561485

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695574) is N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@@H]2CCC[C@@H](c3ccccc3)C2)cs1)c1cc(-c2cc(Cn3cccc3C(=O)Nc3nc([C@H]4CCC[C@@H](c5ccccc5)C4)cs3)ccn2)cn1Cc1ccncc1.
What is the InChIKey of N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is JEGSYIQATGUPIK-KSLRFPEVSA-N. The full InChI is InChI=1S/C52H50N8O2S2/c61-49(57-51-55-45(33-63-51)41-16-7-14-39(27-41)37-10-3-1-4-11-37)47-18-9-25-59(47)31-36-21-24-54-44(26-36)43-29-48(60(32-43)30-35-19-22-53-23-20-35)50(62)58-52-56-46(34-64-52)42-17-8-15-40(28-42)38-12-5-2-6-13-38/h1-6,9-13,18-26,29,32-34,39-42H,7-8,14-17,27-28,30-31H2,(H,55,57,61)(H,56,58,62)/t39-,40-,41+,42-/m1/s1.
What are the key properties of N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 883.16 g/mol, XLogP of 12.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(1S,3R)-3-phenylcyclohexyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).