[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate

C31H40N2O7S — CID 132560492

IUPAC[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate
SMILESCC(=O)OC(CC(C)C)C(=O)N[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@@H]1CCCCC12OCCO2
InChIInChI=1S/C31H40N2O7S/c1-20(2)19-27(40-22(4)34)30(35)32-28-24-9-5-6-11-26(24)33(41(36,37)23-14-12-21(3)13-15-23)29(28)25-10-7-8-16-31(25)38-17-18-39-31/h5-6,9,11-15,20,25,27-29H,7-8,10,16-19H2,1-4H3,(H,32,35)/t25-,27?,28-,29+/m0/s1
InChIKeyYTZVHLOZARFWLN-YSYQBGJJSA-N
MW584.74 g/mol
LogP4.64
Rot. Bonds8

About [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate

[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate (PubChem CID 132560492) has the molecular formula C31H40N2O7S and a molecular weight of 584.74 g/mol. Its IUPAC name is [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate
PubChem CID132560492
Molecular FormulaC31H40N2O7S
Molecular Weight584.74 g/mol
Exact Mass584.26
IUPAC Name[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate
SMILESCC(=O)OC(CC(C)C)C(=O)N[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@@H]1CCCCC12OCCO2
InChIInChI=1S/C31H40N2O7S/c1-20(2)19-27(40-22(4)34)30(35)32-28-24-9-5-6-11-26(24)33(41(36,37)23-14-12-21(3)13-15-23)29(28)25-10-7-8-16-31(25)38-17-18-39-31/h5-6,9,11-15,20,25,27-29H,7-8,10,16-19H2,1-4H3,(H,32,35)/t25-,27?,28-,29+/m0/s1
InChIKeyYTZVHLOZARFWLN-YSYQBGJJSA-N
XLogP4.64
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate with MolForge

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Related Compounds

(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
1-(1,5-dioxaspiro[5.5]undecan-11-yl)-3-(4-methylphenyl)sulfonylurea
CID 134115577
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
CID 92905380
[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 90826325
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
methyl 2-[7-(4-methylphenyl)sulfonyl-6-oxo-7-azaspiro[4.5]decan-8-yl]acetate
CID 177217736
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
2-amino-3-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 119699508
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate?
The IUPAC name of [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate (CID 132560492) is [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate.
What is the SMILES notation for [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate?
The canonical SMILES for [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate is CC(=O)OC(CC(C)C)C(=O)N[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1[C@@H]1CCCCC12OCCO2.
What is the InChIKey of [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate?
The InChIKey is YTZVHLOZARFWLN-YSYQBGJJSA-N. The full InChI is InChI=1S/C31H40N2O7S/c1-20(2)19-27(40-22(4)34)30(35)32-28-24-9-5-6-11-26(24)33(41(36,37)23-14-12-21(3)13-15-23)29(28)25-10-7-8-16-31(25)38-17-18-39-31/h5-6,9,11-15,20,25,27-29H,7-8,10,16-19H2,1-4H3,(H,32,35)/t25-,27?,28-,29+/m0/s1.
What are the key properties of [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate?
[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate has a molecular weight of 584.74 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate is sourced from PubChem (CID 132560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).