N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C18H32N4O6S2 — CID 58635606

IUPACN-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1csc(NS(C)(=O)=O)n1
InChIInChI=1S/C18H32N4O6S2/c1-10(2)6-12(16(25)14(23)7-15(24)19-8-11(3)4)20-17(26)13-9-29-18(21-13)22-30(5,27)28/h9-12,14,16,23,25H,6-8H2,1-5H3,(H,19,24)(H,20,26)(H,21,22)/t12-,14+,16+/m0/s1
InChIKeyXCKCMTHKTUOBCT-JGGQBBKZSA-N
MW464.61 g/mol
LogP0.54
Rot. Bonds12

About N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 58635606) has the molecular formula C18H32N4O6S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
PubChem CID58635606
Molecular FormulaC18H32N4O6S2
Molecular Weight464.61 g/mol
Exact Mass464.18
IUPAC NameN-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1csc(NS(C)(=O)=O)n1
InChIInChI=1S/C18H32N4O6S2/c1-10(2)6-12(16(25)14(23)7-15(24)19-8-11(3)4)20-17(26)13-9-29-18(21-13)22-30(5,27)28/h9-12,14,16,23,25H,6-8H2,1-5H3,(H,19,24)(H,20,26)(H,21,22)/t12-,14+,16+/m0/s1
InChIKeyXCKCMTHKTUOBCT-JGGQBBKZSA-N
XLogP0.54
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22136621
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 23577905
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
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-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22394807
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 10161981
N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 10209992
2-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 82033336
N-(1-hydroxy-4-methylpentan-2-yl)-2-[2-(methanesulfonamido)-1,3-thiazol-4-yl]acetamide
CID 61245747
N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22051402
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
2-[(4-methoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 25405503

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 58635606) is N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1csc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The InChIKey is XCKCMTHKTUOBCT-JGGQBBKZSA-N. The full InChI is InChI=1S/C18H32N4O6S2/c1-10(2)6-12(16(25)14(23)7-15(24)19-8-11(3)4)20-17(26)13-9-29-18(21-13)22-30(5,27)28/h9-12,14,16,23,25H,6-8H2,1-5H3,(H,19,24)(H,20,26)(H,21,22)/t12-,14+,16+/m0/s1.
What are the key properties of N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58635606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).