tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate

C29H39N5O6S2 — CID 90656752

IUPACtert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
SMILESCOc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)c(OC)c1
InChIInChI=1S/C29H39N5O6S2/c1-15(2)22(26-31-19(13-41-26)24(35)30-18-11-10-17(38-8)12-21(18)39-9)33-25(36)20-14-42-27(32-20)23(16(3)4)34-28(37)40-29(5,6)7/h10-16,22-23H,1-9H3,(H,30,35)(H,33,36)(H,34,37)/t22-,23-/m0/s1
InChIKeyCAYVPUSHFHKNMI-GOTSBHOMSA-N
MW617.79 g/mol
LogP6.22
Rot. Bonds11

About tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 90656752) has the molecular formula C29H39N5O6S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
PubChem CID90656752
Molecular FormulaC29H39N5O6S2
Molecular Weight617.79 g/mol
Exact Mass617.23
IUPAC Nametert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
SMILESCOc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)c(OC)c1
InChIInChI=1S/C29H39N5O6S2/c1-15(2)22(26-31-19(13-41-26)24(35)30-18-11-10-17(38-8)12-21(18)39-9)33-25(36)20-14-42-27(32-20)23(16(3)4)34-28(37)40-29(5,6)7/h10-16,22-23H,1-9H3,(H,30,35)(H,33,36)(H,34,37)/t22-,23-/m0/s1
InChIKeyCAYVPUSHFHKNMI-GOTSBHOMSA-N
XLogP6.22
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720791
ethyl 2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16719992
ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16720113
methyl 5-methyl-2-[(1R)-1-[[2-[(1R)-1-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate
CID 11365577
4-N-(2,4-dimethoxyphenyl)-2-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078342
2-(2,4-dimethoxyanilino)-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16955084
2-(2,4-dimethoxyanilino)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 16955157
N-(4-fluoro-2-methoxyphenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 32610380
N-(2,4-dimethoxyphenyl)-4-methylpyridine-2-carboxamide
CID 110860588
dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955122
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
CID 10070458
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate (CID 90656752) is tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate is COc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)c(OC)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate?
The InChIKey is CAYVPUSHFHKNMI-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H39N5O6S2/c1-15(2)22(26-31-19(13-41-26)24(35)30-18-11-10-17(38-8)12-21(18)39-9)33-25(36)20-14-42-27(32-20)23(16(3)4)34-28(37)40-29(5,6)7/h10-16,22-23H,1-9H3,(H,30,35)(H,33,36)(H,34,37)/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 617.79 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 90656752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).