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

C37H46N6O5S2 — CID 57405864

IUPAC1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33-/m0/s1
InChIKeyWAWNWRVGWKZVLT-YUXCJTBFSA-N
MW718.95 g/mol
LogP5.76
Rot. Bonds15

About 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

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 (PubChem CID 57405864) has the molecular formula C37H46N6O5S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID57405864
Molecular FormulaC37H46N6O5S2
Molecular Weight718.95 g/mol
Exact Mass718.30
IUPAC Name1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33-/m0/s1
InChIKeyWAWNWRVGWKZVLT-YUXCJTBFSA-N
XLogP5.76
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406207
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406030
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-[(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
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-[(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)-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-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 143613801
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-[(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-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methoxypropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 70868655
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(CN(C)C(=O)N2C[C@H](O)C[C@H]2C(=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,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?
The InChIKey is WAWNWRVGWKZVLT-YUXCJTBFSA-N. The full InChI is InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 718.95 g/mol, XLogP of 5.76, 15 rotatable bonds, 3 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,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 is sourced from PubChem (CID 57405864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).