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

C40H45ClN6O6S — CID 22862934

IUPAC1,3-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(-c2ccccc2Cl)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1
InChIInChI=1S/C40H45ClN6O6S/c1-26(2)36(46-39(50)47(3)22-30-24-54-38(44-30)32-16-10-11-17-33(32)41)37(49)43-29(18-27-12-6-4-7-13-27)20-35(48)34(19-28-14-8-5-9-15-28)45-40(51)52-23-31-21-42-25-53-31/h4-17,21,24-26,29,34-36,48H,18-20,22-23H2,1-3H3,(H,43,49)(H,45,51)(H,46,50)/t29-,34-,35-,36-/m0/s1
InChIKeyDTWVBRZNLKIHPA-XWRHLKSWSA-N
MW773.36 g/mol
LogP6.63
Rot. Bonds17

About 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

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 (PubChem CID 22862934) has the molecular formula C40H45ClN6O6S and a molecular weight of 773.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID22862934
Molecular FormulaC40H45ClN6O6S
Molecular Weight773.36 g/mol
Exact Mass772.28
IUPAC Name1,3-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(-c2ccccc2Cl)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1
InChIInChI=1S/C40H45ClN6O6S/c1-26(2)36(46-39(50)47(3)22-30-24-54-38(44-30)32-16-10-11-17-33(32)41)37(49)43-29(18-27-12-6-4-7-13-27)20-35(48)34(19-28-14-8-5-9-15-28)45-40(51)52-23-31-21-42-25-53-31/h4-17,21,24-26,29,34-36,48H,18-20,22-23H2,1-3H3,(H,43,49)(H,45,51)(H,46,50)/t29-,34-,35-,36-/m0/s1
InChIKeyDTWVBRZNLKIHPA-XWRHLKSWSA-N
XLogP6.63
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.36
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862897
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)-5-[[(2S)-2-[[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22862908
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
1,2-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
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
1,3-thiazol-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 22862979
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)N(C)Cc1csc(-c2ccccc2Cl)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1.
What is the InChIKey of 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?
The InChIKey is DTWVBRZNLKIHPA-XWRHLKSWSA-N. The full InChI is InChI=1S/C40H45ClN6O6S/c1-26(2)36(46-39(50)47(3)22-30-24-54-38(44-30)32-16-10-11-17-33(32)41)37(49)43-29(18-27-12-6-4-7-13-27)20-35(48)34(19-28-14-8-5-9-15-28)45-40(51)52-23-31-21-42-25-53-31/h4-17,21,24-26,29,34-36,48H,18-20,22-23H2,1-3H3,(H,43,49)(H,45,51)(H,46,50)/t29-,34-,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 773.36 g/mol, XLogP of 6.63, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22862934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).