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

C40H52N6O6S — CID 22862984

IUPAC1,2-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(CC2CCCC2)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccno1
InChIInChI=1S/C40H52N6O6S/c1-27(2)37(45-39(49)46(3)24-32-26-53-36(42-32)22-30-16-10-11-17-30)38(48)43-31(20-28-12-6-4-7-13-28)23-35(47)34(21-29-14-8-5-9-15-29)44-40(50)51-25-33-18-19-41-52-33/h4-9,12-15,18-19,26-27,30-31,34-35,37,47H,10-11,16-17,20-25H2,1-3H3,(H,43,48)(H,44,50)(H,45,49)/t31-,34-,35-,37-/m0/s1
InChIKeyBERSDLOOOPBQQB-ZJPUNSCJSA-N
MW744.96 g/mol
LogP6.05
Rot. Bonds18

About 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

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 (PubChem CID 22862984) has the molecular formula C40H52N6O6S and a molecular weight of 744.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2-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
PubChem CID22862984
Molecular FormulaC40H52N6O6S
Molecular Weight744.96 g/mol
Exact Mass744.37
IUPAC Name1,2-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(CC2CCCC2)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccno1
InChIInChI=1S/C40H52N6O6S/c1-27(2)37(45-39(49)46(3)24-32-26-53-36(42-32)22-30-16-10-11-17-30)38(48)43-31(20-28-12-6-4-7-13-28)23-35(47)34(21-29-14-8-5-9-15-29)44-40(50)51-25-33-18-19-41-52-33/h4-9,12-15,18-19,26-27,30-31,34-35,37,47H,10-11,16-17,20-25H2,1-3H3,(H,43,48)(H,44,50)(H,45,49)/t31-,34-,35-,37-/m0/s1
InChIKeyBERSDLOOOPBQQB-ZJPUNSCJSA-N
XLogP6.05
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1,3-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-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,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-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-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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)N(C)Cc1csc(CC2CCCC2)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccno1.
What is the InChIKey of 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?
The InChIKey is BERSDLOOOPBQQB-ZJPUNSCJSA-N. The full InChI is InChI=1S/C40H52N6O6S/c1-27(2)37(45-39(49)46(3)24-32-26-53-36(42-32)22-30-16-10-11-17-30)38(48)43-31(20-28-12-6-4-7-13-28)23-35(47)34(21-29-14-8-5-9-15-29)44-40(50)51-25-33-18-19-41-52-33/h4-9,12-15,18-19,26-27,30-31,34-35,37,47H,10-11,16-17,20-25H2,1-3H3,(H,43,48)(H,44,50)(H,45,49)/t31-,34-,35-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 744.96 g/mol, XLogP of 6.05, 18 rotatable bonds, 4 hydrogen bond donors, and 9 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-(cyclopentylmethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22862984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).