tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C34H46N4O6S — CID 69256917

IUPACtert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1cncs1)C(C)(C)C
InChIInChI=1S/C34H46N4O6S/c1-33(2,3)29(38-31(41)43-21-26-20-35-22-45-26)30(40)37-27(18-24-15-11-8-12-16-24)28(39)19-25(17-23-13-9-7-10-14-23)36-32(42)44-34(4,5)6/h7-16,20,22,25,27-29,39H,17-19,21H2,1-6H3,(H,36,42)(H,37,40)(H,38,41)
InChIKeyRKIBKBNSHBGWSJ-UHFFFAOYSA-N
MW638.83 g/mol
LogP5.40
Rot. Bonds13

About tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 69256917) has the molecular formula C34H46N4O6S and a molecular weight of 638.83 g/mol. Its IUPAC name is tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID69256917
Molecular FormulaC34H46N4O6S
Molecular Weight638.83 g/mol
Exact Mass638.31
IUPAC Nametert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1cncs1)C(C)(C)C
InChIInChI=1S/C34H46N4O6S/c1-33(2,3)29(38-31(41)43-21-26-20-35-22-45-26)30(40)37-27(18-24-15-11-8-12-16-24)28(39)19-25(17-23-13-9-7-10-14-23)36-32(42)44-34(4,5)6/h7-16,20,22,25,27-29,39H,17-19,21H2,1-6H3,(H,36,42)(H,37,40)(H,38,41)
InChIKeyRKIBKBNSHBGWSJ-UHFFFAOYSA-N
XLogP5.40
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
methyl N-[1-[[5-[[(2S)-3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25096247
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-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792572
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid
CID 66832477
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1cncs1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is RKIBKBNSHBGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6S/c1-33(2,3)29(38-31(41)43-21-26-20-35-22-45-26)30(40)37-27(18-24-15-11-8-12-16-24)28(39)19-25(17-23-13-9-7-10-14-23)36-32(42)44-34(4,5)6/h7-16,20,22,25,27-29,39H,17-19,21H2,1-6H3,(H,36,42)(H,37,40)(H,38,41).
What are the key properties of tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 638.83 g/mol, XLogP of 5.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 69256917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).