pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate

C33H35N3O5 — CID 57123780

IUPACpyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C33H35N3O5/c1-23-28(15-8-16-30(23)37)32(39)36-29(19-25-12-6-3-7-13-25)31(38)20-27(18-24-10-4-2-5-11-24)35-33(40)41-22-26-14-9-17-34-21-26/h2-17,21,27,29,31,37-38H,18-20,22H2,1H3,(H,35,40)(H,36,39)/t27-,29-,31-/m0/s1
InChIKeyOANJUWAXMNEHKC-JLHXZSQLSA-N
MW553.66 g/mol
LogP4.73
Rot. Bonds12

About pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57123780) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57123780
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Namepyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C33H35N3O5/c1-23-28(15-8-16-30(23)37)32(39)36-29(19-25-12-6-3-7-13-25)31(38)20-27(18-24-10-4-2-5-11-24)35-33(40)41-22-26-14-9-17-34-21-26/h2-17,21,27,29,31,37-38H,18-20,22H2,1H3,(H,35,40)(H,36,39)/t27-,29-,31-/m0/s1
InChIKeyOANJUWAXMNEHKC-JLHXZSQLSA-N
XLogP4.73
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
CID 67725656
N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
CID 57370554
(5-methoxy-3-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515744
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate
CID 70057092
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-methyl-3-pyridinyl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 515737
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[(5-amino-2-pyridinyl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 515750
1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
CID 57149858
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533
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
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57123780) is pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is OANJUWAXMNEHKC-JLHXZSQLSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-23-28(15-8-16-30(23)37)32(39)36-29(19-25-12-6-3-7-13-25)31(38)20-27(18-24-10-4-2-5-11-24)35-33(40)41-22-26-14-9-17-34-21-26/h2-17,21,27,29,31,37-38H,18-20,22H2,1H3,(H,35,40)(H,36,39)/t27-,29-,31-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 553.66 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57123780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).