1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C36H46N6O7S — CID 22862995

IUPAC1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCCOc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)cs1
InChIInChI=1S/C36H46N6O7S/c1-5-47-36-39-28(23-50-36)21-42(4)34(45)41-32(24(2)3)33(44)38-27(18-25-12-8-6-9-13-25)20-31(43)30(19-26-14-10-7-11-15-26)40-35(46)48-22-29-16-17-37-49-29/h6-17,23-24,27,30-32,43H,5,18-22H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)/t27-,30-,31-,32-/m0/s1
InChIKeyDOPGIKAEBNMTIO-QJANCWQKSA-N
MW706.87 g/mol
LogP4.71
Rot. Bonds18

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

1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22862995) has the molecular formula C36H46N6O7S and a molecular weight of 706.87 g/mol. Its IUPAC name is 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID22862995
Molecular FormulaC36H46N6O7S
Molecular Weight706.87 g/mol
Exact Mass706.31
IUPAC Name1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCCOc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)cs1
InChIInChI=1S/C36H46N6O7S/c1-5-47-36-39-28(23-50-36)21-42(4)34(45)41-32(24(2)3)33(44)38-27(18-25-12-8-6-9-13-25)20-31(43)30(19-26-14-10-7-11-15-26)40-35(46)48-22-29-16-17-37-49-29/h6-17,23-24,27,30-32,43H,5,18-22H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)/t27-,30-,31-,32-/m0/s1
InChIKeyDOPGIKAEBNMTIO-QJANCWQKSA-N
XLogP4.71
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.87
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-but-2-en-2-yl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57320215
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862984
1,2-oxazol-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 22862977
1,2-oxazol-5-ylmethyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-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 22862826
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22863018
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-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862934
1,2-oxazol-5-ylmethyl N-[(2S,3S,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 22862852
tert-butyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 18655586
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22863004

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 22862995) is 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CCOc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)cs1.
What is the InChIKey of 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is DOPGIKAEBNMTIO-QJANCWQKSA-N. The full InChI is InChI=1S/C36H46N6O7S/c1-5-47-36-39-28(23-50-36)21-42(4)34(45)41-32(24(2)3)33(44)38-27(18-25-12-8-6-9-13-25)20-31(43)30(19-26-14-10-7-11-15-26)40-35(46)48-22-29-16-17-37-49-29/h6-17,23-24,27,30-32,43H,5,18-22H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)/t27-,30-,31-,32-/m0/s1.
What are the key properties of 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 706.87 g/mol, XLogP of 4.71, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethoxy-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22862995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).