1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C35H44N6O5S2 — CID 71076118

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCCc1nc(CN(C)C(=O)NC(CCO)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C35H44N6O5S2/c1-3-32-37-29(23-47-32)21-41(2)34(44)40-31(16-17-42)33(43)38-27(18-25-10-6-4-7-11-25)14-15-28(19-26-12-8-5-9-13-26)39-35(45)46-22-30-20-36-24-48-30/h4-13,20,23-24,27-28,31,42H,3,14-19,21-22H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)
InChIKeyBQMJXSDHQBNOJO-UHFFFAOYSA-N
MW692.91 g/mol
LogP5.10
Rot. Bonds18

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 71076118) has the molecular formula C35H44N6O5S2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID71076118
Molecular FormulaC35H44N6O5S2
Molecular Weight692.91 g/mol
Exact Mass692.28
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCCc1nc(CN(C)C(=O)NC(CCO)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C35H44N6O5S2/c1-3-32-37-29(23-47-32)21-41(2)34(44)40-31(16-17-42)33(43)38-27(18-25-10-6-4-7-11-25)14-15-28(19-26-12-8-5-9-13-26)39-35(45)46-22-30-20-36-24-48-30/h4-13,20,23-24,27-28,31,42H,3,14-19,21-22H2,1-2H3,(H,38,43)(H,39,45)(H,40,44)
InChIKeyBQMJXSDHQBNOJO-UHFFFAOYSA-N
XLogP5.10
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-5-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 134251352
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-cyano-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59784055
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414262
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414209
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414281
1,3-thiazol-5-ylmethyl N-[(2S,5S,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylundecan-2-yl]carbamate
CID 58416960
2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 134251350
3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
CID 157243004
1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
CID 58416946
tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate
CID 126762092

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 71076118) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CCc1nc(CN(C)C(=O)NC(CCO)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is BQMJXSDHQBNOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5S2/c1-3-32-37-29(23-47-32)21-41(2)34(44)40-31(16-17-42)33(43)38-27(18-25-10-6-4-7-11-25)14-15-28(19-26-12-8-5-9-13-26)39-35(45)46-22-30-20-36-24-48-30/h4-13,20,23-24,27-28,31,42H,3,14-19,21-22H2,1-2H3,(H,38,43)(H,39,45)(H,40,44).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 692.91 g/mol, XLogP of 5.10, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 71076118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).