[(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C60H69F4N11O9S — CID 155060144

IUPAC[(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C3CC(C(=O)N4CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)O)C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)CC4)C3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C60H69F4N11O9S/c1-36-47(32-45(34-65-36)67-54(78)40-6-4-7-43(28-40)60(62,63)64)42-31-50(73-23-25-83-26-24-73)55(66-33-42)84-27-22-71-18-20-72(21-19-71)46-29-41(30-46)57(79)74-16-13-38(14-17-74)51(69-53(77)37(2)70(3)59(81)82)58(80)75-15-5-8-49(75)56-68-48(35-85-56)52(76)39-9-11-44(61)12-10-39/h4,6-7,9-12,28,31-35,37-38,41,46,49,51H,5,8,13-27,29-30H2,1-3H3,(H,67,78)(H,69,77)(H,81,82)/t37-,41?,46?,49-,51-/m0/s1
InChIKeyBCGCJOOSXZOJGZ-IVGOXAODSA-N
MW1196.34 g/mol
LogP7.25
Rot. Bonds18

About [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 155060144) has the molecular formula C60H69F4N11O9S and a molecular weight of 1196.34 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID155060144
Molecular FormulaC60H69F4N11O9S
Molecular Weight1196.34 g/mol
Exact Mass1195.49
IUPAC Name[(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C3CC(C(=O)N4CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)O)C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)CC4)C3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C60H69F4N11O9S/c1-36-47(32-45(34-65-36)67-54(78)40-6-4-7-43(28-40)60(62,63)64)42-31-50(73-23-25-83-26-24-73)55(66-33-42)84-27-22-71-18-20-72(21-19-71)46-29-41(30-46)57(79)74-16-13-38(14-17-74)51(69-53(77)37(2)70(3)59(81)82)58(80)75-15-5-8-49(75)56-68-48(35-85-56)52(76)39-9-11-44(61)12-10-39/h4,6-7,9-12,28,31-35,37-38,41,46,49,51H,5,8,13-27,29-30H2,1-3H3,(H,67,78)(H,69,77)(H,81,82)/t37-,41?,46?,49-,51-/m0/s1
InChIKeyBCGCJOOSXZOJGZ-IVGOXAODSA-N
XLogP7.25
TPSA223.28 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.34
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 155060144) is [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C3CC(C(=O)N4CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)O)C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)CC4)C3)CC2)c(N2CCOCC2)c1.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is BCGCJOOSXZOJGZ-IVGOXAODSA-N. The full InChI is InChI=1S/C60H69F4N11O9S/c1-36-47(32-45(34-65-36)67-54(78)40-6-4-7-43(28-40)60(62,63)64)42-31-50(73-23-25-83-26-24-73)55(66-33-42)84-27-22-71-18-20-72(21-19-71)46-29-41(30-46)57(79)74-16-13-38(14-17-74)51(69-53(77)37(2)70(3)59(81)82)58(80)75-15-5-8-49(75)56-68-48(35-85-56)52(76)39-9-11-44(61)12-10-39/h4,6-7,9-12,28,31-35,37-38,41,46,49,51H,5,8,13-27,29-30H2,1-3H3,(H,67,78)(H,69,77)(H,81,82)/t37-,41?,46?,49-,51-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1196.34 g/mol, XLogP of 7.25, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 155060144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).