tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C33H41ClN6O7S2 — CID 170088376

IUPACtert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c(CO)nc1Sc1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C33H41ClN6O7S2/c1-20-29(48-25-13-9-12-23(26(25)34)37-30(42)39-49(44,45)22-10-7-6-8-11-22)36-24(18-41)28(35-20)40-16-14-33(15-17-40)19-46-21(2)27(33)38-31(43)47-32(3,4)5/h6-13,21,27,41H,14-19H2,1-5H3,(H,38,43)(H2,37,39,42)/t21-,27+/m0/s1
InChIKeyDWUKKICDVOEKGY-KDYSTLNUSA-N
MW733.31 g/mol
LogP5.49
Rot. Bonds8

About tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 170088376) has the molecular formula C33H41ClN6O7S2 and a molecular weight of 733.31 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID170088376
Molecular FormulaC33H41ClN6O7S2
Molecular Weight733.31 g/mol
Exact Mass732.22
IUPAC Nametert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c(CO)nc1Sc1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C33H41ClN6O7S2/c1-20-29(48-25-13-9-12-23(26(25)34)37-30(42)39-49(44,45)22-10-7-6-8-11-22)36-24(18-41)28(35-20)40-16-14-33(15-17-40)19-46-21(2)27(33)38-31(43)47-32(3,4)5/h6-13,21,27,41H,14-19H2,1-5H3,(H,38,43)(H2,37,39,42)/t21-,27+/m0/s1
InChIKeyDWUKKICDVOEKGY-KDYSTLNUSA-N
XLogP5.49
TPSA172.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[6-(2,3-dichlorophenyl)sulfanyl-3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 167546516
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 169099787
6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile
CID 158024693
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 155323383
tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
tert-butyl N-[(3S,4S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135257193
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 134182822
potassium;2-amino-3-chloropyridine-4-thiolate;[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]methanol;ethyl 7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-4-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrazine-2-carboxylate;ethyl 7-bromo-6-methyl-4-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrazine-2-carboxylate;methane
CID 160653210
tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135255026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 170088376) is tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)c(CO)nc1Sc1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1Cl.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is DWUKKICDVOEKGY-KDYSTLNUSA-N. The full InChI is InChI=1S/C33H41ClN6O7S2/c1-20-29(48-25-13-9-12-23(26(25)34)37-30(42)39-49(44,45)22-10-7-6-8-11-22)36-24(18-41)28(35-20)40-16-14-33(15-17-40)19-46-21(2)27(33)38-31(43)47-32(3,4)5/h6-13,21,27,41H,14-19H2,1-5H3,(H,38,43)(H2,37,39,42)/t21-,27+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 733.31 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 170088376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).