tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate

C30H41N5O7S2 — CID 90656753

IUPACtert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate
SMILESCOc1cc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C30H41N5O7S2/c1-15(2)22(34-26(37)19-14-44-28(33-19)23(16(3)4)35-29(38)42-30(5,6)7)27-32-18(13-43-27)25(36)31-17-11-20(39-8)24(41-10)21(12-17)40-9/h11-16,22-23H,1-10H3,(H,31,36)(H,34,37)(H,35,38)/t22-,23-/m0/s1
InChIKeySQGNMHONRVFIIQ-GOTSBHOMSA-N
MW647.82 g/mol
LogP6.23
Rot. Bonds12

About tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate (PubChem CID 90656753) has the molecular formula C30H41N5O7S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate
PubChem CID90656753
Molecular FormulaC30H41N5O7S2
Molecular Weight647.82 g/mol
Exact Mass647.24
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate
SMILESCOc1cc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C30H41N5O7S2/c1-15(2)22(34-26(37)19-14-44-28(33-19)23(16(3)4)35-29(38)42-30(5,6)7)27-32-18(13-43-27)25(36)31-17-11-20(39-8)24(41-10)21(12-17)40-9/h11-16,22-23H,1-10H3,(H,31,36)(H,34,37)(H,35,38)/t22-,23-/m0/s1
InChIKeySQGNMHONRVFIIQ-GOTSBHOMSA-N
XLogP6.23
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(3,4-dimethoxyphenyl)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24818950
N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 91800597
tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
CID 72793835
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
2-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 17428705
2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 90676948
2-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 27258642
2-[[(3,5-dimethoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5099846
2-(2-Thienyl)-N-(3,4,5-trimethoxyphenyl)-4-thiazolecarboxamide
CID 17541285
(4S)-3-N-(3,5-dimethoxyphenyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 20973495
N-(3,4,5-trimethoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
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CID 117082719

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate (CID 90656753) is tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate is COc1cc(NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate?
The InChIKey is SQGNMHONRVFIIQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H41N5O7S2/c1-15(2)22(34-26(37)19-14-44-28(33-19)23(16(3)4)35-29(38)42-30(5,6)7)27-32-18(13-43-27)25(36)31-17-11-20(39-8)24(41-10)21(12-17)40-9/h11-16,22-23H,1-10H3,(H,31,36)(H,34,37)(H,35,38)/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate has a molecular weight of 647.82 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 90656753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).