1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C36H48N6O4S2 — CID 143613766

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)CC1=CSC(C)(C)N1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C36H48N6O4S2/c1-25(2)32(40-34(44)42(5)21-30-23-48-36(3,4)41-30)33(43)38-28(18-26-12-8-6-9-13-26)16-17-29(19-27-14-10-7-11-15-27)39-35(45)46-22-31-20-37-24-47-31/h6-15,20,23-25,28-29,32,41H,16-19,21-22H2,1-5H3,(H,38,43)(H,39,45)(H,40,44)/t28-,29-,32+/m1/s1
InChIKeyKWVBVPGVJAQIOO-PUCLRWMGSA-N
MW692.95 g/mol
LogP6.07
Rot. Bonds16

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 143613766) has the molecular formula C36H48N6O4S2 and a molecular weight of 692.95 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID143613766
Molecular FormulaC36H48N6O4S2
Molecular Weight692.95 g/mol
Exact Mass692.32
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)CC1=CSC(C)(C)N1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C36H48N6O4S2/c1-25(2)32(40-34(44)42(5)21-30-23-48-36(3,4)41-30)33(43)38-28(18-26-12-8-6-9-13-26)16-17-29(19-27-14-10-7-11-15-27)39-35(45)46-22-31-20-37-24-47-31/h6-15,20,23-25,28-29,32,41H,16-19,21-22H2,1-5H3,(H,38,43)(H,39,45)(H,40,44)/t28-,29-,32+/m1/s1
InChIKeyKWVBVPGVJAQIOO-PUCLRWMGSA-N
XLogP6.07
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]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-[5-[[3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603518
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-[(2S)-4-[(2S)-1-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylcyclopropyl]-1-phenylbutan-2-yl]carbamate
CID 147546137
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
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-[(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
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-(1-phenylpentan-2-yl)carbamate
CID 123306319
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-[5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
CID 143613836

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 143613766) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)N(C)CC1=CSC(C)(C)N1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is KWVBVPGVJAQIOO-PUCLRWMGSA-N. The full InChI is InChI=1S/C36H48N6O4S2/c1-25(2)32(40-34(44)42(5)21-30-23-48-36(3,4)41-30)33(43)38-28(18-26-12-8-6-9-13-26)16-17-29(19-27-14-10-7-11-15-27)39-35(45)46-22-31-20-37-24-47-31/h6-15,20,23-25,28-29,32,41H,16-19,21-22H2,1-5H3,(H,38,43)(H,39,45)(H,40,44)/t28-,29-,32+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 692.95 g/mol, XLogP of 6.07, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[(2,2-dimethyl-3H-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 143613766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).