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

C32H29N5O4S — CID 6697085

IUPACN-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc([C@@H]2O[C@H](CSc3nnnn3-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
InChIInChI=1S/C32H29N5O4S/c38-20-22-14-16-23(17-15-22)29-19-28(21-42-32-34-35-36-37(32)27-12-5-2-6-13-27)40-31(41-29)25-10-7-11-26(18-25)33-30(39)24-8-3-1-4-9-24/h1-18,28-29,31,38H,19-21H2,(H,33,39)/t28-,29+,31+/m0/s1
InChIKeyKJHOSLHHCQCVGC-ILJQZKEFSA-N
MW579.68 g/mol
LogP5.74
Rot. Bonds9

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6697085) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6697085
Molecular FormulaC32H29N5O4S
Molecular Weight579.68 g/mol
Exact Mass579.19
IUPAC NameN-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc([C@@H]2O[C@H](CSc3nnnn3-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
InChIInChI=1S/C32H29N5O4S/c38-20-22-14-16-23(17-15-22)29-19-28(21-42-32-34-35-36-37(32)27-12-5-2-6-13-27)40-31(41-29)25-10-7-11-26(18-25)33-30(39)24-8-3-1-4-9-24/h1-18,28-29,31,38H,19-21H2,(H,33,39)/t28-,29+,31+/m0/s1
InChIKeyKJHOSLHHCQCVGC-ILJQZKEFSA-N
XLogP5.74
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6694556
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 3522759
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6674918
6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 4002901
1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6702595
[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6697086
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6674923
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6702623
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6707095
8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6678539
methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6703144
1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3682406

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6697085) is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1cccc([C@@H]2O[C@H](CSc3nnnn3-c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1.
What is the InChIKey of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is KJHOSLHHCQCVGC-ILJQZKEFSA-N. The full InChI is InChI=1S/C32H29N5O4S/c38-20-22-14-16-23(17-15-22)29-19-28(21-42-32-34-35-36-37(32)27-12-5-2-6-13-27)40-31(41-29)25-10-7-11-26(18-25)33-30(39)24-8-3-1-4-9-24/h1-18,28-29,31,38H,19-21H2,(H,33,39)/t28-,29+,31+/m0/s1.
What are the key properties of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 579.68 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6697085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).