2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide

C36H41N5O8S2 — CID 10212446

IUPAC2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide
SMILESCC(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)c2csc(N(C)S(C)(=O)=O)n2)ccc1C(N)=O
InChIInChI=1S/C36H41N5O8S2/c1-21(2)29(35(47)38-19-23-13-9-6-10-14-23)32(44)31(43)27(17-22-11-7-5-8-12-22)39-34(46)26-18-24(15-16-25(26)33(37)45)30(42)28-20-50-36(40-28)41(3)51(4,48)49/h5-16,18,20-21,27,29,31-32,43-44H,17,19H2,1-4H3,(H2,37,45)(H,38,47)(H,39,46)/t27-,29+,31+,32+/m0/s1
InChIKeyWRGBMQDRCHQKIH-LJCPKTPISA-N
MW735.89 g/mol
LogP2.52
Rot. Bonds16

About 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide

2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide (PubChem CID 10212446) has the molecular formula C36H41N5O8S2 and a molecular weight of 735.89 g/mol. Its IUPAC name is 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide
PubChem CID10212446
Molecular FormulaC36H41N5O8S2
Molecular Weight735.89 g/mol
Exact Mass735.24
IUPAC Name2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide
SMILESCC(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)c2csc(N(C)S(C)(=O)=O)n2)ccc1C(N)=O
InChIInChI=1S/C36H41N5O8S2/c1-21(2)29(35(47)38-19-23-13-9-6-10-14-23)32(44)31(43)27(17-22-11-7-5-8-12-22)39-34(46)26-18-24(15-16-25(26)33(37)45)30(42)28-20-50-36(40-28)41(3)51(4,48)49/h5-16,18,20-21,27,29,31-32,43-44H,17,19H2,1-4H3,(H2,37,45)(H,38,47)(H,39,46)/t27-,29+,31+,32+/m0/s1
InChIKeyWRGBMQDRCHQKIH-LJCPKTPISA-N
XLogP2.52
TPSA209.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.89
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide with MolForge

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Related Compounds

N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22136645
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 147138282
N-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10118313
N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22051407
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635598
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10145246
N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 58635634
N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10143904
1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23577953
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methoxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10141375
N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 23577881
2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide
CID 142205104

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide (CID 10212446) is 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide is CC(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)c2csc(N(C)S(C)(=O)=O)n2)ccc1C(N)=O.
What is the InChIKey of 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide?
The InChIKey is WRGBMQDRCHQKIH-LJCPKTPISA-N. The full InChI is InChI=1S/C36H41N5O8S2/c1-21(2)29(35(47)38-19-23-13-9-6-10-14-23)32(44)31(43)27(17-22-11-7-5-8-12-22)39-34(46)26-18-24(15-16-25(26)33(37)45)30(42)28-20-50-36(40-28)41(3)51(4,48)49/h5-16,18,20-21,27,29,31-32,43-44H,17,19H2,1-4H3,(H2,37,45)(H,38,47)(H,39,46)/t27-,29+,31+,32+/m0/s1.
What are the key properties of 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide?
2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide has a molecular weight of 735.89 g/mol, XLogP of 2.52, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 10212446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).