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

C49H52N6O6S — CID 6696366

IUPAC(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccc([C@@H]4O[C@H](CN5CCN(c6ncccn6)CC5)C[C@H](c5ccc(CO)cc5)O4)cc3)c2)cc1
InChIInChI=1S/C49H52N6O6S/c1-35-11-21-44(22-12-35)62(58,59)53-45(30-36-7-3-2-4-8-36)47(57)52-32-38-9-5-10-42(29-38)39-17-19-41(20-18-39)48-60-43(31-46(61-48)40-15-13-37(34-56)14-16-40)33-54-25-27-55(28-26-54)49-50-23-6-24-51-49/h2-24,29,43,45-46,48,53,56H,25-28,30-34H2,1H3,(H,52,57)/t43-,45+,46+,48+/m0/s1
InChIKeyINFHKYFWASCSHX-MGSNCCLSSA-N
MW853.06 g/mol
LogP6.52
Rot. Bonds15

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

(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6696366) has the molecular formula C49H52N6O6S and a molecular weight of 853.06 g/mol. Its IUPAC name is (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID6696366
Molecular FormulaC49H52N6O6S
Molecular Weight853.06 g/mol
Exact Mass852.37
IUPAC Name(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccc([C@@H]4O[C@H](CN5CCN(c6ncccn6)CC5)C[C@H](c5ccc(CO)cc5)O4)cc3)c2)cc1
InChIInChI=1S/C49H52N6O6S/c1-35-11-21-44(22-12-35)62(58,59)53-45(30-36-7-3-2-4-8-36)47(57)52-32-38-9-5-10-42(29-38)39-17-19-41(20-18-39)48-60-43(31-46(61-48)40-15-13-37(34-56)14-16-40)33-54-25-27-55(28-26-54)49-50-23-6-24-51-49/h2-24,29,43,45-46,48,53,56H,25-28,30-34H2,1H3,(H,52,57)/t43-,45+,46+,48+/m0/s1
InChIKeyINFHKYFWASCSHX-MGSNCCLSSA-N
XLogP6.52
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.06
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 5174042
(2R)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6706845
(2R)-N-[[3-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6695706
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3309143
(2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6694717
2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701794
(2R)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6699990
4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 3586618
(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6693067
(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6695596
(2R)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6707328
(2R)-N-[[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6703378

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6696366) is (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccc([C@@H]4O[C@H](CN5CCN(c6ncccn6)CC5)C[C@H](c5ccc(CO)cc5)O4)cc3)c2)cc1.
What is the InChIKey of (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is INFHKYFWASCSHX-MGSNCCLSSA-N. The full InChI is InChI=1S/C49H52N6O6S/c1-35-11-21-44(22-12-35)62(58,59)53-45(30-36-7-3-2-4-8-36)47(57)52-32-38-9-5-10-42(29-38)39-17-19-41(20-18-39)48-60-43(31-46(61-48)40-15-13-37(34-56)14-16-40)33-54-25-27-55(28-26-54)49-50-23-6-24-51-49/h2-24,29,43,45-46,48,53,56H,25-28,30-34H2,1H3,(H,52,57)/t43-,45+,46+,48+/m0/s1.
What are the key properties of (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 853.06 g/mol, XLogP of 6.52, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6696366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).