pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate

C41H49N5O7 — CID 20978795

IUPACpyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)C(C)CC
InChIInChI=1S/C41H49N5O7/c1-4-28(3)37(46-41(51)52-5-2)39(49)44-35(25-30-18-10-7-11-19-30)36(47)26-32(24-29-16-8-6-9-17-29)43-38(48)33-21-12-13-22-34(33)45-40(50)53-27-31-20-14-15-23-42-31/h6-23,28,32,35-37,47H,4-5,24-27H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)
InChIKeyJZLATAYRZNKODI-UHFFFAOYSA-N
MW723.87 g/mol
LogP5.81
Rot. Bonds18

About pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate

pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 20978795) has the molecular formula C41H49N5O7 and a molecular weight of 723.87 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID20978795
Molecular FormulaC41H49N5O7
Molecular Weight723.87 g/mol
Exact Mass723.36
IUPAC Namepyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)C(C)CC
InChIInChI=1S/C41H49N5O7/c1-4-28(3)37(46-41(51)52-5-2)39(49)44-35(25-30-18-10-7-11-19-30)36(47)26-32(24-29-16-8-6-9-17-29)43-38(48)33-21-12-13-22-34(33)45-40(50)53-27-31-20-14-15-23-42-31/h6-23,28,32,35-37,47H,4-5,24-27H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)
InChIKeyJZLATAYRZNKODI-UHFFFAOYSA-N
XLogP5.81
TPSA167.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655598
[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 67406655
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
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
[(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
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
CID 18660716
[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 68794126
(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515812

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate (CID 20978795) is pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate is CCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)C(C)CC.
What is the InChIKey of pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is JZLATAYRZNKODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O7/c1-4-28(3)37(46-41(51)52-5-2)39(49)44-35(25-30-18-10-7-11-19-30)36(47)26-32(24-29-16-8-6-9-17-29)43-38(48)33-21-12-13-22-34(33)45-40(50)53-27-31-20-14-15-23-42-31/h6-23,28,32,35-37,47H,4-5,24-27H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51).
What are the key properties of pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate?
pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 723.87 g/mol, XLogP of 5.81, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 20978795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).