tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C58H76F2N8O9S — CID 154612162

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C58H76F2N8O9S/c1-38(66(5)57(74)77-58(2,3)4)52(70)64-49(41-24-15-10-16-25-41)55(73)68-31-19-26-45(68)53(71)65-50(47(39-20-11-8-12-21-39)40-22-13-9-14-23-40)54(72)62-30-18-7-6-17-29-61-46(69)36-76-51-42(27-28-43(59)48(51)60)44-37-78-56(63-44)67-32-34-75-35-33-67/h8-9,11-14,20-23,27-28,37-38,41,45,47,49-50H,6-7,10,15-19,24-26,29-36H2,1-5H3,(H,61,69)(H,62,72)(H,64,70)(H,65,71)/t38-,45-,49-,50-/m0/s1
InChIKeyGDGSNBBSYAGNIT-ANRUFQPRSA-N
MW1099.36 g/mol
LogP7.72
Rot. Bonds23

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 154612162) has the molecular formula C58H76F2N8O9S and a molecular weight of 1099.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID154612162
Molecular FormulaC58H76F2N8O9S
Molecular Weight1099.36 g/mol
Exact Mass1098.54
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C58H76F2N8O9S/c1-38(66(5)57(74)77-58(2,3)4)52(70)64-49(41-24-15-10-16-25-41)55(73)68-31-19-26-45(68)53(71)65-50(47(39-20-11-8-12-21-39)40-22-13-9-14-23-40)54(72)62-30-18-7-6-17-29-61-46(69)36-76-51-42(27-28-43(59)48(51)60)44-37-78-56(63-44)67-32-34-75-35-33-67/h8-9,11-14,20-23,27-28,37-38,41,45,47,49-50H,6-7,10,15-19,24-26,29-36H2,1-5H3,(H,61,69)(H,62,72)(H,64,70)(H,65,71)/t38-,45-,49-,50-/m0/s1
InChIKeyGDGSNBBSYAGNIT-ANRUFQPRSA-N
XLogP7.72
TPSA200.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.36
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 154612162) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is GDGSNBBSYAGNIT-ANRUFQPRSA-N. The full InChI is InChI=1S/C58H76F2N8O9S/c1-38(66(5)57(74)77-58(2,3)4)52(70)64-49(41-24-15-10-16-25-41)55(73)68-31-19-26-45(68)53(71)65-50(47(39-20-11-8-12-21-39)40-22-13-9-14-23-40)54(72)62-30-18-7-6-17-29-61-46(69)36-76-51-42(27-28-43(59)48(51)60)44-37-78-56(63-44)67-32-34-75-35-33-67/h8-9,11-14,20-23,27-28,37-38,41,45,47,49-50H,6-7,10,15-19,24-26,29-36H2,1-5H3,(H,61,69)(H,62,72)(H,64,70)(H,65,71)/t38-,45-,49-,50-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1099.36 g/mol, XLogP of 7.72, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 154612162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).