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

C38H46N6O6 — CID 18655512

IUPACpyridin-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C38H46N6O6/c1-26(2)33(43-37(48)44(3)24-30-18-10-11-20-40-30)36(47)41-31(21-27-13-6-4-7-14-27)34(45)35(46)32(22-28-15-8-5-9-16-28)42-38(49)50-25-29-17-12-19-39-23-29/h4-20,23,26,31-35,45-46H,21-22,24-25H2,1-3H3,(H,41,47)(H,42,49)(H,43,48)/t31-,32-,33-,34-,35+/m0/s1
InChIKeyVHJSSPYEGIDJFN-PRTBYXSSSA-N
MW682.82 g/mol
LogP3.63
Rot. Bonds16

About 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

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 (PubChem CID 18655512) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyridin-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
PubChem CID18655512
Molecular FormulaC38H46N6O6
Molecular Weight682.82 g/mol
Exact Mass682.35
IUPAC Namepyridin-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C38H46N6O6/c1-26(2)33(43-37(48)44(3)24-30-18-10-11-20-40-30)36(47)41-31(21-27-13-6-4-7-14-27)34(45)35(46)32(22-28-15-8-5-9-16-28)42-38(49)50-25-29-17-12-19-39-23-29/h4-20,23,26,31-35,45-46H,21-22,24-25H2,1-3H3,(H,41,47)(H,42,49)(H,43,48)/t31-,32-,33-,34-,35+/m0/s1
InChIKeyVHJSSPYEGIDJFN-PRTBYXSSSA-N
XLogP3.63
TPSA166.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
(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
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,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
1,3-thiazol-5-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862844
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
1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862852
1,2-oxazol-5-ylmethyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862826
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of 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?
The InChIKey is VHJSSPYEGIDJFN-PRTBYXSSSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-26(2)33(43-37(48)44(3)24-30-18-10-11-20-40-30)36(47)41-31(21-27-13-6-4-7-14-27)34(45)35(46)32(22-28-15-8-5-9-16-28)42-38(49)50-25-29-17-12-19-39-23-29/h4-20,23,26,31-35,45-46H,21-22,24-25H2,1-3H3,(H,41,47)(H,42,49)(H,43,48)/t31-,32-,33-,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 682.82 g/mol, XLogP of 3.63, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18655512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).