(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C37H38N4O6S3 — CID 6695112

IUPAC(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([C@@H]3O[C@H](CSc4nnc(C)s4)C[C@H](c4ccc(CO)cc4)O3)c2)cc1
InChIInChI=1S/C37H38N4O6S3/c1-24-11-17-32(18-12-24)50(44,45)41-33(19-26-7-4-3-5-8-26)35(43)38-30-10-6-9-29(20-30)36-46-31(23-48-37-40-39-25(2)49-37)21-34(47-36)28-15-13-27(22-42)14-16-28/h3-18,20,31,33-34,36,41-42H,19,21-23H2,1-2H3,(H,38,43)/t31-,33+,34+,36+/m0/s1
InChIKeyUSBYKCSWDURTJC-XNYSNQEVSA-N
MW730.93 g/mol
LogP6.51
Rot. Bonds13

About (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6695112) has the molecular formula C37H38N4O6S3 and a molecular weight of 730.93 g/mol. Its IUPAC name is (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID6695112
Molecular FormulaC37H38N4O6S3
Molecular Weight730.93 g/mol
Exact Mass730.20
IUPAC Name(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([C@@H]3O[C@H](CSc4nnc(C)s4)C[C@H](c4ccc(CO)cc4)O3)c2)cc1
InChIInChI=1S/C37H38N4O6S3/c1-24-11-17-32(18-12-24)50(44,45)41-33(19-26-7-4-3-5-8-26)35(43)38-30-10-6-9-29(20-30)36-46-31(23-48-37-40-39-25(2)49-37)21-34(47-36)28-15-13-27(22-42)14-16-28/h3-18,20,31,33-34,36,41-42H,19,21-23H2,1-2H3,(H,38,43)/t31-,33+,34+,36+/m0/s1
InChIKeyUSBYKCSWDURTJC-XNYSNQEVSA-N
XLogP6.51
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

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Related Compounds

(2R)-N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6681233
(2R)-N-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6696762
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4255478
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6695552
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6697640
(2R)-N-[3-[(4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6679935
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3543213
2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6695104
(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6701376
4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707852
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6695772
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3410179

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6695112) is (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([C@@H]3O[C@H](CSc4nnc(C)s4)C[C@H](c4ccc(CO)cc4)O3)c2)cc1.
What is the InChIKey of (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is USBYKCSWDURTJC-XNYSNQEVSA-N. The full InChI is InChI=1S/C37H38N4O6S3/c1-24-11-17-32(18-12-24)50(44,45)41-33(19-26-7-4-3-5-8-26)35(43)38-30-10-6-9-29(20-30)36-46-31(23-48-37-40-39-25(2)49-37)21-34(47-36)28-15-13-27(22-42)14-16-28/h3-18,20,31,33-34,36,41-42H,19,21-23H2,1-2H3,(H,38,43)/t31-,33+,34+,36+/m0/s1.
What are the key properties of (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 730.93 g/mol, XLogP of 6.51, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6695112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).