N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide

C33H32N6O4S — CID 6685804

IUPACN-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C33H32N6O4S/c1-22-29(21-44-33-36-37-38-39(33)28-7-3-2-4-8-28)42-32(43-30(22)25-13-11-24(20-40)12-14-25)26-15-9-23(10-16-26)18-35-31(41)27-6-5-17-34-19-27/h2-17,19,22,29-30,32,40H,18,20-21H2,1H3,(H,35,41)/t22-,29+,30?,32+/m0/s1
InChIKeyLBFRITPAWJUHQY-ZNCNIYHPSA-N
MW608.72 g/mol
LogP5.06
Rot. Bonds10

About N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6685804) has the molecular formula C33H32N6O4S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID6685804
Molecular FormulaC33H32N6O4S
Molecular Weight608.72 g/mol
Exact Mass608.22
IUPAC NameN-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C33H32N6O4S/c1-22-29(21-44-33-36-37-38-39(33)28-7-3-2-4-8-28)42-32(43-30(22)25-13-11-24(20-40)12-14-25)26-15-9-23(10-16-26)18-35-31(41)27-6-5-17-34-19-27/h2-17,19,22,29-30,32,40H,18,20-21H2,1H3,(H,35,41)/t22-,29+,30?,32+/m0/s1
InChIKeyLBFRITPAWJUHQY-ZNCNIYHPSA-N
XLogP5.06
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6686373
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 3534741
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6683184
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4061972
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
CID 6682589
1-benzyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4624257
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6686396
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6692165
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3429069
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6685817
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6691540
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 5101177

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide (CID 6685804) is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is LBFRITPAWJUHQY-ZNCNIYHPSA-N. The full InChI is InChI=1S/C33H32N6O4S/c1-22-29(21-44-33-36-37-38-39(33)28-7-3-2-4-8-28)42-32(43-30(22)25-13-11-24(20-40)12-14-25)26-15-9-23(10-16-26)18-35-31(41)27-6-5-17-34-19-27/h2-17,19,22,29-30,32,40H,18,20-21H2,1H3,(H,35,41)/t22-,29+,30?,32+/m0/s1.
What are the key properties of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 608.72 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6685804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).