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

C50H47N3O7S2 — CID 6706193

IUPAC(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)O3)cc2)cc1
InChIInChI=1S/C50H47N3O7S2/c1-33-18-28-42(29-19-33)62(56,57)53-43(30-35-12-6-3-7-13-35)48(55)51-41-26-24-40(25-27-41)49-58-44(34(2)46(59-49)39-22-20-36(31-54)21-23-39)32-61-50-52-45(37-14-8-4-9-15-37)47(60-50)38-16-10-5-11-17-38/h3-29,34,43-44,46,49,53-54H,30-32H2,1-2H3,(H,51,55)/t34-,43-,44+,46?,49+/m1/s1
InChIKeyZSWIZZYAWIBKKA-NNGQVWADSA-N
MW866.07 g/mol
LogP9.92
Rot. Bonds15

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

(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6706193) has the molecular formula C50H47N3O7S2 and a molecular weight of 866.07 g/mol. Its IUPAC name is (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID6706193
Molecular FormulaC50H47N3O7S2
Molecular Weight866.07 g/mol
Exact Mass865.29
IUPAC Name(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)O3)cc2)cc1
InChIInChI=1S/C50H47N3O7S2/c1-33-18-28-42(29-19-33)62(56,57)53-43(30-35-12-6-3-7-13-35)48(55)51-41-26-24-40(25-27-41)49-58-44(34(2)46(59-49)39-22-20-36(31-54)21-23-39)32-61-50-52-45(37-14-8-4-9-15-37)47(60-50)38-16-10-5-11-17-38/h3-29,34,43-44,46,49,53-54H,30-32H2,1-2H3,(H,51,55)/t34-,43-,44+,46?,49+/m1/s1
InChIKeyZSWIZZYAWIBKKA-NNGQVWADSA-N
XLogP9.92
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2R)-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6705313
N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6706188
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6704653
[1-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3443597
N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3479034
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3360443
1-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6705100
2,2,2-trichloro-N-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6705085
(2R)-N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688379
1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6687197
5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6705096
N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680754

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6706193) is (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)O3)cc2)cc1.
What is the InChIKey of (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is ZSWIZZYAWIBKKA-NNGQVWADSA-N. The full InChI is InChI=1S/C50H47N3O7S2/c1-33-18-28-42(29-19-33)62(56,57)53-43(30-35-12-6-3-7-13-35)48(55)51-41-26-24-40(25-27-41)49-58-44(34(2)46(59-49)39-22-20-36(31-54)21-23-39)32-61-50-52-45(37-14-8-4-9-15-37)47(60-50)38-16-10-5-11-17-38/h3-29,34,43-44,46,49,53-54H,30-32H2,1-2H3,(H,51,55)/t34-,43-,44+,46?,49+/m1/s1.
What are the key properties of (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 866.07 g/mol, XLogP of 9.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6706193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).