[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate

C34H33N5O6S2 — CID 25097769

IUPAC[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
SMILESO=C(NC(CNC(=O)OC(Cc1ccccc1)c1cncs1)C(Cc1ccccc1)OC(=O)NCc1cncs1)Oc1ccccc1
InChIInChI=1S/C34H33N5O6S2/c40-32(37-19-27-18-35-22-46-27)44-29(16-24-10-4-1-5-11-24)28(39-34(42)43-26-14-8-3-9-15-26)20-38-33(41)45-30(31-21-36-23-47-31)17-25-12-6-2-7-13-25/h1-15,18,21-23,28-30H,16-17,19-20H2,(H,37,40)(H,38,41)(H,39,42)
InChIKeyGBLMQEFYHOLIHD-UHFFFAOYSA-N
MW671.80 g/mol
LogP6.30
Rot. Bonds14

About [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate

[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate (PubChem CID 25097769) has the molecular formula C34H33N5O6S2 and a molecular weight of 671.80 g/mol. Its IUPAC name is [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate.

Molecular Properties

Compound Name[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
PubChem CID25097769
Molecular FormulaC34H33N5O6S2
Molecular Weight671.80 g/mol
Exact Mass671.19
IUPAC Name[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
SMILESO=C(NC(CNC(=O)OC(Cc1ccccc1)c1cncs1)C(Cc1ccccc1)OC(=O)NCc1cncs1)Oc1ccccc1
InChIInChI=1S/C34H33N5O6S2/c40-32(37-19-27-18-35-22-46-27)44-29(16-24-10-4-1-5-11-24)28(39-34(42)43-26-14-8-3-9-15-26)20-38-33(41)45-30(31-21-36-23-47-31)17-25-12-6-2-7-13-25/h1-15,18,21-23,28-30H,16-17,19-20H2,(H,37,40)(H,38,41)(H,39,42)
InChIKeyGBLMQEFYHOLIHD-UHFFFAOYSA-N
XLogP6.30
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
CID 67977497
1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 66832487
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
propan-2-yl N-(1,3-thiazol-5-ylmethyl)carbamate
CID 116658029
[(2S,3R)-3-hydroxy-1-phenyl-4-(1,3-thiazol-5-ylmethylamino)butan-2-yl]carbamic acid
CID 70146045
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate
CID 66832489
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
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-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
The IUPAC name of [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate (CID 25097769) is [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate.
What is the SMILES notation for [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
The canonical SMILES for [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate is O=C(NC(CNC(=O)OC(Cc1ccccc1)c1cncs1)C(Cc1ccccc1)OC(=O)NCc1cncs1)Oc1ccccc1.
What is the InChIKey of [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
The InChIKey is GBLMQEFYHOLIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6S2/c40-32(37-19-27-18-35-22-46-27)44-29(16-24-10-4-1-5-11-24)28(39-34(42)43-26-14-8-3-9-15-26)20-38-33(41)45-30(31-21-36-23-47-31)17-25-12-6-2-7-13-25/h1-15,18,21-23,28-30H,16-17,19-20H2,(H,37,40)(H,38,41)(H,39,42).
What are the key properties of [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate has a molecular weight of 671.80 g/mol, XLogP of 6.30, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate is sourced from PubChem (CID 25097769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).