pyridin-2-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

C39H50N6O4S — CID 57415389

IUPACpyridin-2-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)OCc2ccccn2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-31(22-29-14-8-6-9-15-29)19-20-32(23-30-16-10-7-11-17-30)43-39(48)49-25-33-18-12-13-21-40-33/h6-18,21,26-28,31-32,35H,19-20,22-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t31-,32-,35+/m1/s1
InChIKeyBSEZOPWSGSZYRJ-FAJRIDIVSA-N
MW698.93 g/mol
LogP6.87
Rot. Bonds17

About pyridin-2-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

pyridin-2-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 57415389) has the molecular formula C39H50N6O4S and a molecular weight of 698.93 g/mol. Its IUPAC name is pyridin-2-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 Namepyridin-2-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 CID57415389
Molecular FormulaC39H50N6O4S
Molecular Weight698.93 g/mol
Exact Mass698.36
IUPAC Namepyridin-2-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)OCc2ccccn2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-31(22-29-14-8-6-9-15-29)19-20-32(23-30-16-10-7-11-17-30)43-39(48)49-25-33-18-12-13-21-40-33/h6-18,21,26-28,31-32,35H,19-20,22-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t31-,32-,35+/m1/s1
InChIKeyBSEZOPWSGSZYRJ-FAJRIDIVSA-N
XLogP6.87
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze pyridin-2-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 pyridin-2-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 pyridin-2-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 57415389) is pyridin-2-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 pyridin-2-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 pyridin-2-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)OCc2ccccn2)Cc2ccccc2)C(C)C)cs1.
What is the InChIKey of pyridin-2-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 BSEZOPWSGSZYRJ-FAJRIDIVSA-N. The full InChI is InChI=1S/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-31(22-29-14-8-6-9-15-29)19-20-32(23-30-16-10-7-11-17-30)43-39(48)49-25-33-18-12-13-21-40-33/h6-18,21,26-28,31-32,35H,19-20,22-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t31-,32-,35+/m1/s1.
What are the key properties of pyridin-2-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?
pyridin-2-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 698.93 g/mol, XLogP of 6.87, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-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 57415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).