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

C42H50F2N4O7 — CID 22882145

IUPACbenzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](COCc1ccccn1)NC(=O)C(F)(F)C(O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C42H50F2N4O7/c1-28(2)36(27-53-26-33-17-11-12-22-45-33)47-40(51)42(43,44)38(49)35(23-30-18-20-34(21-19-30)54-24-31-13-7-5-8-14-31)46-39(50)37(29(3)4)48-41(52)55-25-32-15-9-6-10-16-32/h5-22,28-29,35-38,49H,23-27H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t35?,36-,37-,38?/m0/s1
InChIKeyMSKUWVYHKCDEQN-UDNSEVQHSA-N
MW760.88 g/mol
LogP5.99
Rot. Bonds20

About benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-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-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22882145) 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-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID22882145
Molecular FormulaC42H50F2N4O7
Molecular Weight760.88 g/mol
Exact Mass760.36
IUPAC Namebenzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](COCc1ccccn1)NC(=O)C(F)(F)C(O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C42H50F2N4O7/c1-28(2)36(27-53-26-33-17-11-12-22-45-33)47-40(51)42(43,44)38(49)35(23-30-18-20-34(21-19-30)54-24-31-13-7-5-8-14-31)46-39(50)37(29(3)4)48-41(52)55-25-32-15-9-6-10-16-32/h5-22,28-29,35-38,49H,23-27H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t35?,36-,37-,38?/m0/s1
InChIKeyMSKUWVYHKCDEQN-UDNSEVQHSA-N
XLogP5.99
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-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-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22882145) is benzyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-(pyridin-2-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-2-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-2-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](COCc1ccccn1)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-2-ylmethoxy)butan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MSKUWVYHKCDEQN-UDNSEVQHSA-N. The full InChI is InChI=1S/C42H50F2N4O7/c1-28(2)36(27-53-26-33-17-11-12-22-45-33)47-40(51)42(43,44)38(49)35(23-30-18-20-34(21-19-30)54-24-31-13-7-5-8-14-31)46-39(50)37(29(3)4)48-41(52)55-25-32-15-9-6-10-16-32/h5-22,28-29,35-38,49H,23-27H2,1-4H3,(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-2-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-2-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-2-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 22882145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).