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

C21H27N5O6S2 — CID 10118313

IUPACN-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N[C@H](CC#N)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H27N5O6S2/c1-13(27)23-15(9-10-22)18(28)19(29)16(11-14-7-5-4-6-8-14)24-20(30)17-12-33-21(25-17)26(2)34(3,31)32/h4-8,12,15-16,18-19,28-29H,9,11H2,1-3H3,(H,23,27)(H,24,30)/t15-,16+,18-,19-/m1/s1
InChIKeyCMMSNKBEDFZAAV-UKBAYJJMSA-N
MW509.61 g/mol
LogP0.02
Rot. Bonds11

About 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

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 (PubChem CID 10118313) has the molecular formula C21H27N5O6S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID10118313
Molecular FormulaC21H27N5O6S2
Molecular Weight509.61 g/mol
Exact Mass509.14
IUPAC NameN-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N[C@H](CC#N)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H27N5O6S2/c1-13(27)23-15(9-10-22)18(28)19(29)16(11-14-7-5-4-6-8-14)24-20(30)17-12-33-21(25-17)26(2)34(3,31)32/h4-8,12,15-16,18-19,28-29H,9,11H2,1-3H3,(H,23,27)(H,24,30)/t15-,16+,18-,19-/m1/s1
InChIKeyCMMSNKBEDFZAAV-UKBAYJJMSA-N
XLogP0.02
TPSA172.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22136645
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methoxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10141375
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
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
N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22394807
N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
CID 22394890
N-(6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 22394836
N-(7-cyano-3,4-dihydroxy-1-phenylheptan-2-yl)-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 22394889
N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 20764327
N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22051402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H](CC#N)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is CMMSNKBEDFZAAV-UKBAYJJMSA-N. The full InChI is InChI=1S/C21H27N5O6S2/c1-13(27)23-15(9-10-22)18(28)19(29)16(11-14-7-5-4-6-8-14)24-20(30)17-12-33-21(25-17)26(2)34(3,31)32/h4-8,12,15-16,18-19,28-29H,9,11H2,1-3H3,(H,23,27)(H,24,30)/t15-,16+,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 509.61 g/mol, XLogP of 0.02, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10118313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).