1,3-oxazol-5-ylmethyl N-[(2R,5R)-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

C37H48N6O5S — CID 57415261

IUPAC1,3-oxazol-5-ylmethyl N-[(2R,5R)-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
InChIKeyZBUUPRZMJYAPQF-QSCLJHCWSA-N
MW688.89 g/mol
LogP6.47
Rot. Bonds17

About 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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

1,3-oxazol-5-ylmethyl N-[(2R,5R)-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 (PubChem CID 57415261) has the molecular formula C37H48N6O5S and a molecular weight of 688.89 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[(2R,5R)-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
PubChem CID57415261
Molecular FormulaC37H48N6O5S
Molecular Weight688.89 g/mol
Exact Mass688.34
IUPAC Name1,3-oxazol-5-ylmethyl N-[(2R,5R)-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
InChIKeyZBUUPRZMJYAPQF-QSCLJHCWSA-N
XLogP6.47
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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 57415261) is 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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 is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)Cc2ccccc2)C(C)C)cs1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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?
The InChIKey is ZBUUPRZMJYAPQF-QSCLJHCWSA-N. The full InChI is InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1.
What are the key properties of 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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?
1,3-oxazol-5-ylmethyl N-[(2R,5R)-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 has a molecular weight of 688.89 g/mol, XLogP of 6.47, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[(2R,5R)-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 is sourced from PubChem (CID 57415261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).