pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N6O7 — CID 70057327

IUPACpyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)cc1
InChIInChI=1S/C42H52N6O7/c1-27(2)36(47-41(52)54-25-32-15-9-11-21-43-32)39(50)45-34(23-30-13-7-6-8-14-30)38(49)35(24-31-19-17-29(5)18-20-31)46-40(51)37(28(3)4)48-42(53)55-26-33-16-10-12-22-44-33/h6-22,27-28,34-38,49H,23-26H2,1-5H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37-,38+/m0/s1
InChIKeyPQAPSVBUXDUITP-OWIVKRMQSA-N
MW752.91 g/mol
LogP4.80
Rot. Bonds18

About pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70057327) has the molecular formula C42H52N6O7 and a molecular weight of 752.91 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70057327
Molecular FormulaC42H52N6O7
Molecular Weight752.91 g/mol
Exact Mass752.39
IUPAC Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)cc1
InChIInChI=1S/C42H52N6O7/c1-27(2)36(47-41(52)54-25-32-15-9-11-21-43-32)39(50)45-34(23-30-13-7-6-8-14-30)38(49)35(24-31-19-17-29(5)18-20-31)46-40(51)37(28(3)4)48-42(53)55-26-33-16-10-12-22-44-33/h6-22,27-28,34-38,49H,23-26H2,1-5H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37-,38+/m0/s1
InChIKeyPQAPSVBUXDUITP-OWIVKRMQSA-N
XLogP4.80
TPSA180.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.91
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655529
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate
CID 18655548
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91179269
pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
CID 20978795
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
CID 18660716
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
benzyl N-[1-[[4-(benzylamino)-5-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21146241

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70057327) is pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccn2)C(C)C)cc1.
What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PQAPSVBUXDUITP-OWIVKRMQSA-N. The full InChI is InChI=1S/C42H52N6O7/c1-27(2)36(47-41(52)54-25-32-15-9-11-21-43-32)39(50)45-34(23-30-13-7-6-8-14-30)38(49)35(24-31-19-17-29(5)18-20-31)46-40(51)37(28(3)4)48-42(53)55-26-33-16-10-12-22-44-33/h6-22,27-28,34-38,49H,23-26H2,1-5H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37-,38+/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 752.91 g/mol, XLogP of 4.80, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70057327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).