N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide

C25H36N2O5S — CID 54629122

IUPACN-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O
InChIInChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-12-11-21(19-7-4-5-8-19)13-22(24)32-23(17)15-26(3)25(29)20-9-6-10-20/h7,11-13,17-18,20,23,28H,4-6,8-10,14-16H2,1-3H3/t17-,18+,23+/m0/s1
InChIKeyOORKZMYQCAZRNE-YZZKKUAISA-N
MW476.64 g/mol
LogP3.28
Rot. Bonds6

About N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide

N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide (PubChem CID 54629122) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
PubChem CID54629122
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC NameN-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O
InChIInChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-12-11-21(19-7-4-5-8-19)13-22(24)32-23(17)15-26(3)25(29)20-9-6-10-20/h7,11-13,17-18,20,23,28H,4-6,8-10,14-16H2,1-3H3/t17-,18+,23+/m0/s1
InChIKeyOORKZMYQCAZRNE-YZZKKUAISA-N
XLogP3.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(4R,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54625138
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54629224
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54623841
N-[[(4S,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54626198
N-[[(4R,5S)-8-(cyclopenten-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54620100
N-[[(4R,5S)-8-(cyclohexen-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54628996
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide
CID 54618656
N-[[(4R,5S)-8-(cyclopenten-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54630672
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54628717
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54628944
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628634
N-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54627077

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide (CID 54629122) is N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O.
What is the InChIKey of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide?
The InChIKey is OORKZMYQCAZRNE-YZZKKUAISA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-12-11-21(19-7-4-5-8-19)13-22(24)32-23(17)15-26(3)25(29)20-9-6-10-20/h7,11-13,17-18,20,23,28H,4-6,8-10,14-16H2,1-3H3/t17-,18+,23+/m0/s1.
What are the key properties of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide?
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide has a molecular weight of 476.64 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 54629122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).