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

C37H48N6O5S2 — CID 75124049

IUPAC1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1cnc(CN(C)C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C[C@@H](O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)s1
InChIInChI=1S/C37H48N6O5S2/c1-24(2)32-20-39-33(50-32)21-43(5)36(46)42-34(25(3)4)35(45)40-28(16-26-12-8-6-9-13-26)18-31(44)30(17-27-14-10-7-11-15-27)41-37(47)48-22-29-19-38-23-49-29/h6-15,19-20,23-25,28,30-31,34,44H,16-18,21-22H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t28?,30?,31-,34+/m1/s1
InChIKeyXPURAAUYEQNTNJ-OGQWXVJZSA-N
MW720.96 g/mol
LogP5.91
Rot. Bonds17

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

1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 75124049) has the molecular formula C37H48N6O5S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID75124049
Molecular FormulaC37H48N6O5S2
Molecular Weight720.96 g/mol
Exact Mass720.31
IUPAC Name1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1cnc(CN(C)C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C[C@@H](O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)s1
InChIInChI=1S/C37H48N6O5S2/c1-24(2)32-20-39-33(50-32)21-43(5)36(46)42-34(25(3)4)35(45)40-28(16-26-12-8-6-9-13-26)18-31(44)30(17-27-14-10-7-11-15-27)41-37(47)48-22-29-19-38-23-49-29/h6-15,19-20,23-25,28,30-31,34,44H,16-18,21-22H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t28?,30?,31-,34+/m1/s1
InChIKeyXPURAAUYEQNTNJ-OGQWXVJZSA-N
XLogP5.91
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-5-[[(2S)-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 135172324
(4,5-13C2)1,3-thiazol-5-yl(113C)methyl N-[(2S,3S,5S)-3-hydroxy-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 163285298
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 71749331
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(cyclohexylmethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862979
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862908
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1,6-bis(4-fluorophenyl)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
CID 70876417
1,3-thiazol-5-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862844
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 22868005
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-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 90236536
1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57308563

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 75124049) is 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1cnc(CN(C)C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C[C@@H](O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)s1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is XPURAAUYEQNTNJ-OGQWXVJZSA-N. The full InChI is InChI=1S/C37H48N6O5S2/c1-24(2)32-20-39-33(50-32)21-43(5)36(46)42-34(25(3)4)35(45)40-28(16-26-12-8-6-9-13-26)18-31(44)30(17-27-14-10-7-11-15-27)41-37(47)48-22-29-19-38-23-49-29/h6-15,19-20,23-25,28,30-31,34,44H,16-18,21-22H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t28?,30?,31-,34+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 720.96 g/mol, XLogP of 5.91, 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-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 75124049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).