1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C36H44N6O5S2 — CID 163473060

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC2(C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)Cc3ccccc3)CC2O)cs1
InChIInChI=1S/C36H44N6O5S2/c1-24(2)32-38-29(22-48-32)20-42(3)34(45)41-36(18-31(36)43)33(44)39-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-35(46)47-21-30-19-37-23-49-30/h4-13,19,22-24,27-28,31,43H,14-18,20-21H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t27-,28-,31?,36?/m1/s1
InChIKeyBYEGRDIRHSCKSB-QPIZWMCYSA-N
MW704.92 g/mol
LogP5.41
Rot. Bonds16

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 163473060) has the molecular formula C36H44N6O5S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID163473060
Molecular FormulaC36H44N6O5S2
Molecular Weight704.92 g/mol
Exact Mass704.28
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC2(C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)Cc3ccccc3)CC2O)cs1
InChIInChI=1S/C36H44N6O5S2/c1-24(2)32-38-29(22-48-32)20-42(3)34(45)41-36(18-31(36)43)33(44)39-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-35(46)47-21-30-19-37-23-49-30/h4-13,19,22-24,27-28,31,43H,14-18,20-21H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t27-,28-,31?,36?/m1/s1
InChIKeyBYEGRDIRHSCKSB-QPIZWMCYSA-N
XLogP5.41
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

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
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-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate
CID 159560760
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-[(2S,5S)-5-[[(2S,4R)-4-hydroxy-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405864
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
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-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 143744313
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-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721410

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 163473060) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC2(C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)Cc3ccccc3)CC2O)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is BYEGRDIRHSCKSB-QPIZWMCYSA-N. The full InChI is InChI=1S/C36H44N6O5S2/c1-24(2)32-38-29(22-48-32)20-42(3)34(45)41-36(18-31(36)43)33(44)39-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-35(46)47-21-30-19-37-23-49-30/h4-13,19,22-24,27-28,31,43H,14-18,20-21H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t27-,28-,31?,36?/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 704.92 g/mol, XLogP of 5.41, 16 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-[(2R,5R)-5-[[2-hydroxy-1-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]cyclopropanecarbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 163473060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).