[1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C54H58F3N9O8S2 — CID 174216336

IUPAC[1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCN3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)c2)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C54H58F3N9O8S2/c1-33(64(2)52(71)72)46(68)61-43(35-14-7-4-8-15-35)49(70)66-23-11-20-42(66)48-59-41(31-75-48)44(67)36-16-10-19-39(29-36)73-27-26-65-24-21-53(22-25-65,51-60-40(30-76-51)34-12-5-3-6-13-34)32-58-47(69)38-18-9-17-37(28-38)45-62-50(74-63-45)54(55,56)57/h3,5-6,9-10,12-13,16-19,28-31,33,35,42-43H,4,7-8,11,14-15,20-27,32H2,1-2H3,(H,58,69)(H,61,68)(H,71,72)/t33?,42-,43?/m0/s1
InChIKeyXSFUUUZMAVBKTJ-RGDPBEQDSA-N
MW1082.24 g/mol
LogP9.14
Rot. Bonds18

About [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 174216336) has the molecular formula C54H58F3N9O8S2 and a molecular weight of 1082.24 g/mol. Its IUPAC name is [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID174216336
Molecular FormulaC54H58F3N9O8S2
Molecular Weight1082.24 g/mol
Exact Mass1081.38
IUPAC Name[1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCN3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)c2)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C54H58F3N9O8S2/c1-33(64(2)52(71)72)46(68)61-43(35-14-7-4-8-15-35)49(70)66-23-11-20-42(66)48-59-41(31-75-48)44(67)36-16-10-19-39(29-36)73-27-26-65-24-21-53(22-25-65,51-60-40(30-76-51)34-12-5-3-6-13-34)32-58-47(69)38-18-9-17-37(28-38)45-62-50(74-63-45)54(55,56)57/h3,5-6,9-10,12-13,16-19,28-31,33,35,42-43H,4,7-8,11,14-15,20-27,32H2,1-2H3,(H,58,69)(H,61,68)(H,71,72)/t33?,42-,43?/m0/s1
InChIKeyXSFUUUZMAVBKTJ-RGDPBEQDSA-N
XLogP9.14
TPSA213.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.24
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 174216336) is [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCN3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)c2)cs1)C1CCCCC1)N(C)C(=O)O.
What is the InChIKey of [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is XSFUUUZMAVBKTJ-RGDPBEQDSA-N. The full InChI is InChI=1S/C54H58F3N9O8S2/c1-33(64(2)52(71)72)46(68)61-43(35-14-7-4-8-15-35)49(70)66-23-11-20-42(66)48-59-41(31-75-48)44(67)36-16-10-19-39(29-36)73-27-26-65-24-21-53(22-25-65,51-60-40(30-76-51)34-12-5-3-6-13-34)32-58-47(69)38-18-9-17-37(28-38)45-62-50(74-63-45)54(55,56)57/h3,5-6,9-10,12-13,16-19,28-31,33,35,42-43H,4,7-8,11,14-15,20-27,32H2,1-2H3,(H,58,69)(H,61,68)(H,71,72)/t33?,42-,43?/m0/s1.
What are the key properties of [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1082.24 g/mol, XLogP of 9.14, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174216336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).