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

C30H41N5O5S2 — CID 90656751

IUPACtert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
SMILESCOc1ccc(C(C)NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc1
InChIInChI=1S/C30H41N5O5S2/c1-16(2)23(27-32-21(14-41-27)25(36)31-18(5)19-10-12-20(39-9)13-11-19)34-26(37)22-15-42-28(33-22)24(17(3)4)35-29(38)40-30(6,7)8/h10-18,23-24H,1-9H3,(H,31,36)(H,34,37)(H,35,38)/t18?,23-,24-/m0/s1
InChIKeyVYMGRTVYMLFJRF-JUQRWGLSSA-N
MW615.82 g/mol
LogP6.45
Rot. Bonds11

About tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-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-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 90656751) has the molecular formula C30H41N5O5S2 and a molecular weight of 615.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-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-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
PubChem CID90656751
Molecular FormulaC30H41N5O5S2
Molecular Weight615.82 g/mol
Exact Mass615.25
IUPAC Nametert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
SMILESCOc1ccc(C(C)NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc1
InChIInChI=1S/C30H41N5O5S2/c1-16(2)23(27-32-21(14-41-27)25(36)31-18(5)19-10-12-20(39-9)13-11-19)34-26(37)22-15-42-28(33-22)24(17(3)4)35-29(38)40-30(6,7)8/h10-18,23-24H,1-9H3,(H,31,36)(H,34,37)(H,35,38)/t18?,23-,24-/m0/s1
InChIKeyVYMGRTVYMLFJRF-JUQRWGLSSA-N
XLogP6.45
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-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-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate (CID 90656751) is tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-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-[1-(4-methoxyphenyl)ethylcarbamoyl]-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-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate is COc1ccc(C(C)NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate?
The InChIKey is VYMGRTVYMLFJRF-JUQRWGLSSA-N. The full InChI is InChI=1S/C30H41N5O5S2/c1-16(2)23(27-32-21(14-41-27)25(36)31-18(5)19-10-12-20(39-9)13-11-19)34-26(37)22-15-42-28(33-22)24(17(3)4)35-29(38)40-30(6,7)8/h10-18,23-24H,1-9H3,(H,31,36)(H,34,37)(H,35,38)/t18?,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-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-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 615.82 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 90656751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).