pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C42H47F2N5O7 — CID 54096965

IUPACpyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N(C(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C)[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C42H47F2N5O7/c1-28(2)35(47-40(53)55-26-32-19-11-13-23-45-32)38(51)49(39(52)36(29(3)4)48-41(54)56-27-33-20-12-14-24-46-33)34(25-31-17-9-6-10-18-31)37(50)42(43,44)22-21-30-15-7-5-8-16-30/h5-20,23-24,28-29,34-36H,21-22,25-27H2,1-4H3,(H,47,53)(H,48,54)/t34-,35-,36-/m0/s1
InChIKeyMXUASNGPZMALIM-KVBYWJEESA-N
MW771.86 g/mol
LogP6.48
Rot. Bonds18

About pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54096965) has the molecular formula C42H47F2N5O7 and a molecular weight of 771.86 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID54096965
Molecular FormulaC42H47F2N5O7
Molecular Weight771.86 g/mol
Exact Mass771.34
IUPAC Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N(C(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C)[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C42H47F2N5O7/c1-28(2)35(47-40(53)55-26-32-19-11-13-23-45-32)38(51)49(39(52)36(29(3)4)48-41(54)56-27-33-20-12-14-24-46-33)34(25-31-17-9-6-10-18-31)37(50)42(43,44)22-21-30-15-7-5-8-16-30/h5-20,23-24,28-29,34-36H,21-22,25-27H2,1-4H3,(H,47,53)(H,48,54)/t34-,35-,36-/m0/s1
InChIKeyMXUASNGPZMALIM-KVBYWJEESA-N
XLogP6.48
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54096965) is pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N(C(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C)[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1.
What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MXUASNGPZMALIM-KVBYWJEESA-N. The full InChI is InChI=1S/C42H47F2N5O7/c1-28(2)35(47-40(53)55-26-32-19-11-13-23-45-32)38(51)49(39(52)36(29(3)4)48-41(54)56-27-33-20-12-14-24-46-33)34(25-31-17-9-6-10-18-31)37(50)42(43,44)22-21-30-15-7-5-8-16-30/h5-20,23-24,28-29,34-36H,21-22,25-27H2,1-4H3,(H,47,53)(H,48,54)/t34-,35-,36-/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 771.86 g/mol, XLogP of 6.48, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54096965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).