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

C30H38N4O5 — CID 57203441

IUPACpyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1cccnc1)C(Cc1ccccc1)C(O)C(O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C30H38N4O5/c1-20(2)26(32)29(37)34(30(38)39-19-23-14-9-15-33-18-23)25(17-22-12-7-4-8-13-22)28(36)27(35)24(31)16-21-10-5-3-6-11-21/h3-15,18,20,24-28,35-36H,16-17,19,31-32H2,1-2H3/t24-,25?,26-,27?,28?/m0/s1
InChIKeyAZFHTNVGOLITHN-UZFJXMBNSA-N
MW534.66 g/mol
LogP2.43
Rot. Bonds12

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

pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate (PubChem CID 57203441) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate
PubChem CID57203441
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Namepyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1cccnc1)C(Cc1ccccc1)C(O)C(O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C30H38N4O5/c1-20(2)26(32)29(37)34(30(38)39-19-23-14-9-15-33-18-23)25(17-22-12-7-4-8-13-22)28(36)27(35)24(31)16-21-10-5-3-6-11-21/h3-15,18,20,24-28,35-36H,16-17,19,31-32H2,1-2H3/t24-,25?,26-,27?,28?/m0/s1
InChIKeyAZFHTNVGOLITHN-UZFJXMBNSA-N
XLogP2.43
TPSA152.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57242588
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57219735
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
CID 57065269
2-amino-3-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 54873763
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 22881819
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682
benzyl N-(2-amino-3-methylbutanoyl)-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 54404466
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate (CID 57203441) is pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OCc1cccnc1)C(Cc1ccccc1)C(O)C(O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate?
The InChIKey is AZFHTNVGOLITHN-UZFJXMBNSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-20(2)26(32)29(37)34(30(38)39-19-23-14-9-15-33-18-23)25(17-22-12-7-4-8-13-22)28(36)27(35)24(31)16-21-10-5-3-6-11-21/h3-15,18,20,24-28,35-36H,16-17,19,31-32H2,1-2H3/t24-,25?,26-,27?,28?/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate?
pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-N-[(2S)-2-amino-3-methylbutanoyl]carbamate is sourced from PubChem (CID 57203441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).