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

C33H44N4O6S — CID 67709329

IUPACtert-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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C33H44N4O6S/c1-22(2)29(37-32(41)43-33(3,4)5)30(39)35-25(16-23-12-8-6-9-13-23)18-28(38)27(17-24-14-10-7-11-15-24)36-31(40)42-20-26-19-34-21-44-26/h6-15,19,21-22,25,27-29,38H,16-18,20H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)/t25-,27?,28?,29-/m0/s1
InChIKeyYTUZKKZZDRSLNF-JONXMXLVSA-N
MW624.80 g/mol
LogP5.01
Rot. Bonds14

About 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

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 (PubChem CID 67709329) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67709329
Molecular FormulaC33H44N4O6S
Molecular Weight624.80 g/mol
Exact Mass624.30
IUPAC Nametert-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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C33H44N4O6S/c1-22(2)29(37-32(41)43-33(3,4)5)30(39)35-25(16-23-12-8-6-9-13-23)18-28(38)27(17-24-14-10-7-11-15-24)36-31(40)42-20-26-19-34-21-44-26/h6-15,19,21-22,25,27-29,38H,16-18,20H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)/t25-,27?,28?,29-/m0/s1
InChIKeyYTUZKKZZDRSLNF-JONXMXLVSA-N
XLogP5.01
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66832524
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)-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-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1.
What is the InChIKey of 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?
The InChIKey is YTUZKKZZDRSLNF-JONXMXLVSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-22(2)29(37-32(41)43-33(3,4)5)30(39)35-25(16-23-12-8-6-9-13-23)18-28(38)27(17-24-14-10-7-11-15-24)36-31(40)42-20-26-19-34-21-44-26/h6-15,19,21-22,25,27-29,38H,16-18,20H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)/t25-,27?,28?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 624.80 g/mol, XLogP of 5.01, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67709329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).