tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate

C30H38N6O5S3 — CID 138705898

IUPACtert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
SMILESCSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)NC(=O)OC(C)(C)C)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C30H38N6O5S3/c1-17(32-28(40)41-29(2,3)4)7-8-21-24-18(30(9-10-30)35-26(24)39)13-23(37)36(21)14-22-33-20(16-43-22)27-34-19(15-44-27)25(38)31-11-6-12-42-5/h13,15-17H,6-12,14H2,1-5H3,(H,31,38)(H,32,40)(H,35,39)/t17-/m0/s1
InChIKeyFEPYDBVOBHSVLL-KRWDZBQOSA-N
MW658.87 g/mol
LogP4.54
Rot. Bonds12

About tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate (PubChem CID 138705898) has the molecular formula C30H38N6O5S3 and a molecular weight of 658.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
PubChem CID138705898
Molecular FormulaC30H38N6O5S3
Molecular Weight658.87 g/mol
Exact Mass658.21
IUPAC Nametert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
SMILESCSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)NC(=O)OC(C)(C)C)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C30H38N6O5S3/c1-17(32-28(40)41-29(2,3)4)7-8-21-24-18(30(9-10-30)35-26(24)39)13-23(37)36(21)14-22-33-20(16-43-22)27-34-19(15-44-27)25(38)31-11-6-12-42-5/h13,15-17H,6-12,14H2,1-5H3,(H,31,38)(H,32,40)(H,35,39)/t17-/m0/s1
InChIKeyFEPYDBVOBHSVLL-KRWDZBQOSA-N
XLogP4.54
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate (CID 138705898) is tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate is CSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)NC(=O)OC(C)(C)C)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.
What is the InChIKey of tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
The InChIKey is FEPYDBVOBHSVLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H38N6O5S3/c1-17(32-28(40)41-29(2,3)4)7-8-21-24-18(30(9-10-30)35-26(24)39)13-23(37)36(21)14-22-33-20(16-43-22)27-34-19(15-44-27)25(38)31-11-6-12-42-5/h13,15-17H,6-12,14H2,1-5H3,(H,31,38)(H,32,40)(H,35,39)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate has a molecular weight of 658.87 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[5-[[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate is sourced from PubChem (CID 138705898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).