benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50F2N4O7 — CID 22882146

About benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22882146) has the molecular formula C42H50F2N4O7 and a molecular weight of 760.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 22882146
• Molecular Formula: C42H50F2N4O7
• Molecular Weight: 760.88 g/mol
• Exact Mass: 760.36
• IUPAC Name: benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](COCc1cccnc1)NC(=O)C(F)(F)C(O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C42H50F2N4O7/c1-28(2)36(27-53-24-33-16-11-21-45-23-33)47-40(51)42(43,44)38(49)35(22-30-17-19-34(20-18-30)54-25-31-12-7-5-8-13-31)46-39(50)37(29(3)4)48-41(52)55-26-32-14-9-6-10-15-32/h5-21,23,28-29,35-38,49H,22,24-27H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t35?,36-,37-,38?/m0/s1
• InChIKey: LGACZSFIWUXPHT-UDNSEVQHSA-N
• XLogP: 5.99
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.88
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22882146) is benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](COCc1cccnc1)NC(=O)C(F)(F)C(O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LGACZSFIWUXPHT-UDNSEVQHSA-N. The full InChI is InChI=1S/C42H50F2N4O7/c1-28(2)36(27-53-24-33-16-11-21-45-23-33)47-40(51)42(43,44)38(49)35(22-30-17-19-34(20-18-30)54-25-31-12-7-5-8-13-31)46-39(50)37(29(3)4)48-41(52)55-26-32-14-9-6-10-15-32/h5-21,23,28-29,35-38,49H,22,24-27H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t35?,36-,37-,38?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 760.88 g/mol, XLogP of 5.99, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22882146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).