(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide

C35H50N4O5S2 — CID 155429218

IUPAC(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide
SMILESCC(C)OCOCNC1CCC(c2ncc(-c3ccc(NC(=O)CC[C@H](C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C35H50N4O5S2/c1-24(2)44-23-43-22-37-28-15-13-27(14-16-28)34-36-21-31(45-34)30-18-17-29(20-32(30)46(41,42)39-35(4,5)6)38-33(40)19-12-25(3)26-10-8-7-9-11-26/h7-11,17-18,20-21,24-25,27-28,37,39H,12-16,19,22-23H2,1-6H3,(H,38,40)/t25-,27?,28?/m0/s1
InChIKeyNTXILKLXDDGUFG-KBHDRSMZSA-N
MW670.94 g/mol
LogP7.38
Rot. Bonds15

About (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide

(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide (PubChem CID 155429218) has the molecular formula C35H50N4O5S2 and a molecular weight of 670.94 g/mol. Its IUPAC name is (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide.

Molecular Properties

Compound Name(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide
PubChem CID155429218
Molecular FormulaC35H50N4O5S2
Molecular Weight670.94 g/mol
Exact Mass670.32
IUPAC Name(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide
SMILESCC(C)OCOCNC1CCC(c2ncc(-c3ccc(NC(=O)CC[C@H](C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C35H50N4O5S2/c1-24(2)44-23-43-22-37-28-15-13-27(14-16-28)34-36-21-31(45-34)30-18-17-29(20-32(30)46(41,42)39-35(4,5)6)38-33(40)19-12-25(3)26-10-8-7-9-11-26/h7-11,17-18,20-21,24-25,27-28,37,39H,12-16,19,22-23H2,1-6H3,(H,38,40)/t25-,27?,28?/m0/s1
InChIKeyNTXILKLXDDGUFG-KBHDRSMZSA-N
XLogP7.38
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 138464898
[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
CID 175045178
1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 155429207
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl carbonochloridate
CID 158526795
propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
CID 138462642
[4-[5-[2-(tert-butylsulfamoyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100743
[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl] N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155425821
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
CID 139295979
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid
CID 154976450
propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate
CID 167279673
tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate
CID 166513638

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide?
The IUPAC name of (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide (CID 155429218) is (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide.
What is the SMILES notation for (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide?
The canonical SMILES for (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide is CC(C)OCOCNC1CCC(c2ncc(-c3ccc(NC(=O)CC[C@H](C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.
What is the InChIKey of (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide?
The InChIKey is NTXILKLXDDGUFG-KBHDRSMZSA-N. The full InChI is InChI=1S/C35H50N4O5S2/c1-24(2)44-23-43-22-37-28-15-13-27(14-16-28)34-36-21-31(45-34)30-18-17-29(20-32(30)46(41,42)39-35(4,5)6)38-33(40)19-12-25(3)26-10-8-7-9-11-26/h7-11,17-18,20-21,24-25,27-28,37,39H,12-16,19,22-23H2,1-6H3,(H,38,40)/t25-,27?,28?/m0/s1.
What are the key properties of (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide?
(4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide has a molecular weight of 670.94 g/mol, XLogP of 7.38, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxymethoxymethylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-4-phenylpentanamide is sourced from PubChem (CID 155429218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).