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

C38H38Cl2N4O6S — CID 6689689

IUPAC(2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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)Nc2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](Cn4cnc(Cl)c4Cl)O3)c2)cc1
InChIInChI=1S/C38H38Cl2N4O6S/c1-24-11-17-31(18-12-24)51(47,48)43-32(19-26-7-4-3-5-8-26)37(46)42-30-10-6-9-29(20-30)38-49-33(21-44-23-41-35(39)36(44)40)25(2)34(50-38)28-15-13-27(22-45)14-16-28/h3-18,20,23,25,32-34,38,43,45H,19,21-22H2,1-2H3,(H,42,46)/t25-,32-,33+,34?,38+/m1/s1
InChIKeyMKHFTVYHPOQWGB-WVLJVJKKSA-N
MW749.72 g/mol
LogP7.01
Rot. Bonds12

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

(2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6689689) has the molecular formula C38H38Cl2N4O6S and a molecular weight of 749.72 g/mol. Its IUPAC name is (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID6689689
Molecular FormulaC38H38Cl2N4O6S
Molecular Weight749.72 g/mol
Exact Mass748.19
IUPAC Name(2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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)Nc2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](Cn4cnc(Cl)c4Cl)O3)c2)cc1
InChIInChI=1S/C38H38Cl2N4O6S/c1-24-11-17-31(18-12-24)51(47,48)43-32(19-26-7-4-3-5-8-26)37(46)42-30-10-6-9-29(20-30)38-49-33(21-44-23-41-35(39)36(44)40)25(2)34(50-38)28-15-13-27(22-45)14-16-28/h3-18,20,23,25,32-34,38,43,45H,19,21-22H2,1-2H3,(H,42,46)/t25-,32-,33+,34?,38+/m1/s1
InChIKeyMKHFTVYHPOQWGB-WVLJVJKKSA-N
XLogP7.01
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.72
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6689712
(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
(2R)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6687507
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680650
(2R)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688654
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680661
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3363594
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4577629
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680496
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4983503
(2R)-N-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6691988
(2R)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688769

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6689689) is (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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)Nc2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](Cn4cnc(Cl)c4Cl)O3)c2)cc1.
What is the InChIKey of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is MKHFTVYHPOQWGB-WVLJVJKKSA-N. The full InChI is InChI=1S/C38H38Cl2N4O6S/c1-24-11-17-31(18-12-24)51(47,48)43-32(19-26-7-4-3-5-8-26)37(46)42-30-10-6-9-29(20-30)38-49-33(21-44-23-41-35(39)36(44)40)25(2)34(50-38)28-15-13-27(22-45)14-16-28/h3-18,20,23,25,32-34,38,43,45H,19,21-22H2,1-2H3,(H,42,46)/t25-,32-,33+,34?,38+/m1/s1.
What are the key properties of (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 749.72 g/mol, XLogP of 7.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6689689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).