tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C41H61BrN4O6S — CID 170429683

IUPACtert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCCCCBr)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H61BrN4O6S/c1-29(45(5)40(50)52-41(2,3)4)37(48)44-35(30-19-13-12-14-20-30)39(49)46-25-18-23-34(46)38-43-33(28-53-38)36(47)31-21-17-22-32(27-31)51-26-16-11-9-7-6-8-10-15-24-42/h17,21-22,27-30,34-35H,6-16,18-20,23-26H2,1-5H3,(H,44,48)/t29?,34-,35?/m0/s1
InChIKeySBCJVSLINVNKOL-OLVLHSDYSA-N
MW817.93 g/mol
LogP9.25
Rot. Bonds19

About tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 170429683) has the molecular formula C41H61BrN4O6S and a molecular weight of 817.93 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID170429683
Molecular FormulaC41H61BrN4O6S
Molecular Weight817.93 g/mol
Exact Mass816.35
IUPAC Nametert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCCCCBr)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H61BrN4O6S/c1-29(45(5)40(50)52-41(2,3)4)37(48)44-35(30-19-13-12-14-20-30)39(49)46-25-18-23-34(46)38-43-33(28-53-38)36(47)31-21-17-22-32(27-31)51-26-16-11-9-7-6-8-10-15-24-42/h17,21-22,27-30,34-35H,6-16,18-20,23-26H2,1-5H3,(H,44,48)/t29?,34-,35?/m0/s1
InChIKeySBCJVSLINVNKOL-OLVLHSDYSA-N
XLogP9.25
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.93
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 156874053
[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 138695513
[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 166771972
[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 174216298
benzyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 138696050
[1-[[1-cyclohexyl-2-[(2S)-2-[4-[3-[12-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]anilino]-12-oxododecoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 174236835
methyl 3-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 146485025
methane;methyl 3-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]propanoate
CID 167624252
tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138696034
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-(4-benzoyl-1,3-thiazol-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86651004
2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 166772062
tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 146158007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 170429683) is tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCCCCBr)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is SBCJVSLINVNKOL-OLVLHSDYSA-N. The full InChI is InChI=1S/C41H61BrN4O6S/c1-29(45(5)40(50)52-41(2,3)4)37(48)44-35(30-19-13-12-14-20-30)39(49)46-25-18-23-34(46)38-43-33(28-53-38)36(47)31-21-17-22-32(27-31)51-26-16-11-9-7-6-8-10-15-24-42/h17,21-22,27-30,34-35H,6-16,18-20,23-26H2,1-5H3,(H,44,48)/t29?,34-,35?/m0/s1.
What are the key properties of tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 817.93 g/mol, XLogP of 9.25, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[(2S)-2-[4-[3-(10-bromodecoxy)benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170429683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).