6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

C35H42N6O6 — CID 142289380

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H]([C@H](O)[C@@H](O)CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)[C@H](O)CO
InChIInChI=1S/C35H42N6O6/c1-24(32(44)23-42)34(46)31(43)22-40(2)33(45)17-25-9-12-27(13-10-25)39-35(47)26-11-14-30(38-18-26)21-41(19-28-7-3-5-15-36-28)20-29-8-4-6-16-37-29/h3-16,18,24,31-32,34,42-44,46H,17,19-23H2,1-2H3,(H,39,47)/t24-,31+,32-,34+/m1/s1
InChIKeyAKBFMEPTNQWPBR-RGOPZYLUSA-N
MW642.76 g/mol
LogP2.04
Rot. Bonds16

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (PubChem CID 142289380) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
PubChem CID142289380
Molecular FormulaC35H42N6O6
Molecular Weight642.76 g/mol
Exact Mass642.32
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H]([C@H](O)[C@@H](O)CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)[C@H](O)CO
InChIInChI=1S/C35H42N6O6/c1-24(32(44)23-42)34(46)31(43)22-40(2)33(45)17-25-9-12-27(13-10-25)39-35(47)26-11-14-30(38-18-26)21-41(19-28-7-3-5-15-36-28)20-29-8-4-6-16-37-29/h3-16,18,24,31-32,34,42-44,46H,17,19-23H2,1-2H3,(H,39,47)/t24-,31+,32-,34+/m1/s1
InChIKeyAKBFMEPTNQWPBR-RGOPZYLUSA-N
XLogP2.04
TPSA172.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.76
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-({bis[(pyridin-2-yl)methyl]amino}methyl)-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
CID 134274808
N-[(1S)-1-[[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-2-carboxamide
CID 461255
(2S)-N-(4-{(2S)-2-[(2S)-2-(3-Pyridylcarbonylamino)propanoylamino]-3-methylbutanoylamino}(1S,4S)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-[(2S)-2-(3-pyridylcarbonylamino)propanoylamino]-3-methylbutanamide
CID 5482388
N-[(1S)-1-[[1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-3-carboxamide
CID 3011029
N-[(1S)-1-[[(1S,2R,3R,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-2-carboxamide
CID 3011035
N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
CID 11956772
5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide
CID 156753088
N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
CID 11956771
N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 22845574
N-[(2S)-1-[[(2S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 22845615
N-[(2S,3S,5S)-5-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-(pyridin-2-ylmethyl)carbamoyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]quinoline-3-carboxamide
CID 53862666
Phos-tag Acrylamide AAL-107
CID 59307246

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (CID 142289380) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is C[C@@H]([C@H](O)[C@@H](O)CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)[C@H](O)CO.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is AKBFMEPTNQWPBR-RGOPZYLUSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-24(32(44)23-42)34(46)31(43)22-40(2)33(45)17-25-9-12-27(13-10-25)39-35(47)26-11-14-30(38-18-26)21-41(19-28-7-3-5-15-36-28)20-29-8-4-6-16-37-29/h3-16,18,24,31-32,34,42-44,46H,17,19-23H2,1-2H3,(H,39,47)/t24-,31+,32-,34+/m1/s1.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 2.04, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142289380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).