6-acetamido-N-[[3-[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]hexanamide

C41H46N6O6S — CID 6692155

IUPAC6-acetamido-N-[[3-[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]hexanamide
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nnnn4-c4ccc(O)cc4)O3)cc2)c1
InChIInChI=1S/C41H46N6O6S/c1-27-37(26-54-41-44-45-46-47(41)35-18-20-36(50)21-19-35)52-40(53-39(27)32-12-10-29(25-48)11-13-32)33-16-14-31(15-17-33)34-8-6-7-30(23-34)24-43-38(51)9-4-3-5-22-42-28(2)49/h6-8,10-21,23,27,37,39-40,48,50H,3-5,9,22,24-26H2,1-2H3,(H,42,49)(H,43,51)/t27-,37+,39?,40+/m1/s1
InChIKeyFMRNRBKGRSLBBZ-SWWNWXHDSA-N
MW750.92 g/mol
LogP6.42
Rot. Bonds16

About 6-acetamido-N-[[3-[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]hexanamide

6-acetamido-N-[[3-[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]hexanamide (PubChem CID 6692155) has the molecular formula C41H46N6O6S and a molecular weight of 750.92 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[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]hexanamide.

Molecular Properties

Compound Name6-acetamido-N-[[3-[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]hexanamide
PubChem CID6692155
Molecular FormulaC41H46N6O6S
Molecular Weight750.92 g/mol
Exact Mass750.32
IUPAC Name6-acetamido-N-[[3-[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]hexanamide
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nnnn4-c4ccc(O)cc4)O3)cc2)c1
InChIInChI=1S/C41H46N6O6S/c1-27-37(26-54-41-44-45-46-47(41)35-18-20-36(50)21-19-35)52-40(53-39(27)32-12-10-29(25-48)11-13-32)33-16-14-31(15-17-33)34-8-6-7-30(23-34)24-43-38(51)9-4-3-5-22-42-28(2)49/h6-8,10-21,23,27,37,39-40,48,50H,3-5,9,22,24-26H2,1-2H3,(H,42,49)(H,43,51)/t27-,37+,39?,40+/m1/s1
InChIKeyFMRNRBKGRSLBBZ-SWWNWXHDSA-N
XLogP6.42
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-acetamido-N-[[3-[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]hexanamide with MolForge

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Related Compounds

N-[[3-[3-[(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]acetamide
CID 6686450
6-acetamido-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6692109
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
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 6680374
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
6-acetamido-N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6688591
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3609068
6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6697141
prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 3452302
6-acetamido-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6685789
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]quinoxaline-2-carboxamide
CID 6686402
4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684801

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[[3-[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]hexanamide?
The IUPAC name of 6-acetamido-N-[[3-[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]hexanamide (CID 6692155) is 6-acetamido-N-[[3-[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]hexanamide.
What is the SMILES notation for 6-acetamido-N-[[3-[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]hexanamide?
The canonical SMILES for 6-acetamido-N-[[3-[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]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nnnn4-c4ccc(O)cc4)O3)cc2)c1.
What is the InChIKey of 6-acetamido-N-[[3-[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]hexanamide?
The InChIKey is FMRNRBKGRSLBBZ-SWWNWXHDSA-N. The full InChI is InChI=1S/C41H46N6O6S/c1-27-37(26-54-41-44-45-46-47(41)35-18-20-36(50)21-19-35)52-40(53-39(27)32-12-10-29(25-48)11-13-32)33-16-14-31(15-17-33)34-8-6-7-30(23-34)24-43-38(51)9-4-3-5-22-42-28(2)49/h6-8,10-21,23,27,37,39-40,48,50H,3-5,9,22,24-26H2,1-2H3,(H,42,49)(H,43,51)/t27-,37+,39?,40+/m1/s1.
What are the key properties of 6-acetamido-N-[[3-[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]hexanamide?
6-acetamido-N-[[3-[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]hexanamide has a molecular weight of 750.92 g/mol, XLogP of 6.42, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-[[3-[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]hexanamide is sourced from PubChem (CID 6692155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).