1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H46N6O8S — CID 22862863

IUPAC1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1
InChIInChI=1S/C37H46N6O8S/c1-25(2)33(42-37(47)49-21-29-23-52-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-51-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28-,31-,32-,33-/m0/s1
InChIKeyVMOMDLZJBSITID-XGKFQTDJSA-N
MW734.88 g/mol
LogP4.23
Rot. Bonds17

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

1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22862863) has the molecular formula C37H46N6O8S and a molecular weight of 734.88 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID22862863
Molecular FormulaC37H46N6O8S
Molecular Weight734.88 g/mol
Exact Mass734.31
IUPAC Name1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1
InChIInChI=1S/C37H46N6O8S/c1-25(2)33(42-37(47)49-21-29-23-52-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-51-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28-,31-,32-,33-/m0/s1
InChIKeyVMOMDLZJBSITID-XGKFQTDJSA-N
XLogP4.23
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.88
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54233473
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,2-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22862861
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)-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
1,3-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
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
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-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
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,2-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22862880
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515812
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

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 22862863) is 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is VMOMDLZJBSITID-XGKFQTDJSA-N. The full InChI is InChI=1S/C37H46N6O8S/c1-25(2)33(42-37(47)49-21-29-23-52-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-51-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28-,31-,32-,33-/m0/s1.
What are the key properties of 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 734.88 g/mol, XLogP of 4.23, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22862863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).