tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate

C25H26ClN5O5S2 — CID 166782774

IUPACtert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)c3ccc4c(c3)S4(C)N=O)nc2C1)c1ccccc1Cl
InChIInChI=1S/C25H26ClN5O5S2/c1-25(2,3)36-24(33)27-22(17-7-5-6-8-18(17)26)23(32)30-12-15-13-31(28-19(15)14-30)37(35)16-9-10-20-21(11-16)38(20,4)29-34/h5-11,13,22H,12,14H2,1-4H3,(H,27,33)
InChIKeyVXAFNSBYQTZJPI-UHFFFAOYSA-N
MW576.10 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate (PubChem CID 166782774) has the molecular formula C25H26ClN5O5S2 and a molecular weight of 576.10 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate
PubChem CID166782774
Molecular FormulaC25H26ClN5O5S2
Molecular Weight576.10 g/mol
Exact Mass575.11
IUPAC Nametert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)c3ccc4c(c3)S4(C)N=O)nc2C1)c1ccccc1Cl
InChIInChI=1S/C25H26ClN5O5S2/c1-25(2,3)36-24(33)27-22(17-7-5-6-8-18(17)26)23(32)30-12-15-13-31(28-19(15)14-30)37(35)16-9-10-20-21(11-16)38(20,4)29-34/h5-11,13,22H,12,14H2,1-4H3,(H,27,33)
InChIKeyVXAFNSBYQTZJPI-UHFFFAOYSA-N
XLogP5.06
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate
CID 166772733
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
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S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate
CID 163621360
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273943
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl N-[(1S)-1-(2-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
CID 170177030
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
tert-butyl N-[2-[1-(2-chlorophenyl)ethylamino]cyclopropyl]carbamate
CID 107238238
(2R)-2-amino-2-(2-chlorophenyl)acetic acid;(2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)acetic acid
CID 159886454
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate (CID 166782774) is tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)c3ccc4c(c3)S4(C)N=O)nc2C1)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate?
The InChIKey is VXAFNSBYQTZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5S2/c1-25(2,3)36-24(33)27-22(17-7-5-6-8-18(17)26)23(32)30-12-15-13-31(28-19(15)14-30)37(35)16-9-10-20-21(11-16)38(20,4)29-34/h5-11,13,22H,12,14H2,1-4H3,(H,27,33).
What are the key properties of tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate has a molecular weight of 576.10 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 166782774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).