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

C35H44N6O5S2 — CID 59721273

IUPAC1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/m0/s1
InChIKeyMNHOXZBSLMSIDR-QYDYLWNGSA-N
MW692.91 g/mol
LogP5.27
Rot. Bonds17

About 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

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 (PubChem CID 59721273) has the molecular formula C35H44N6O5S2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID59721273
Molecular FormulaC35H44N6O5S2
Molecular Weight692.91 g/mol
Exact Mass692.28
IUPAC Name1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/m0/s1
InChIKeyMNHOXZBSLMSIDR-QYDYLWNGSA-N
XLogP5.27
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
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-[(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-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate
CID 155065689
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
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-[5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126762195
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 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?
The InChIKey is MNHOXZBSLMSIDR-QYDYLWNGSA-N. The full InChI is InChI=1S/C35H44N6O5S2/c1-24(2)33-38-29(22-47-33)19-41(3)34(44)40-31(20-42)32(43)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)39-35(45)46-21-30-18-36-23-48-30/h4-13,18,22-24,27-28,31,42H,14-17,19-21H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t27-,28-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 692.91 g/mol, XLogP of 5.27, 17 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-[(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 is sourced from PubChem (CID 59721273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).