2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H31N3O3S2 — CID 59752095

IUPAC2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@@H](CNC[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)[C@@H]1C2
InChIInChI=1S/C21H31N3O3S2/c1-21(2)14-4-3-13(16(21)9-14)10-22-11-15-5-6-18(25)24(15)7-8-28-20-23-17(12-29-20)19(26)27/h12-16,22H,3-11H2,1-2H3,(H,26,27)/t13-,14-,15+,16-/m0/s1
InChIKeyYPBIGZQGUFAFIZ-JONQDZQNSA-N
MW437.63 g/mol
LogP3.59
Rot. Bonds9

About 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59752095) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59752095
Molecular FormulaC21H31N3O3S2
Molecular Weight437.63 g/mol
Exact Mass437.18
IUPAC Name2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@@H](CNC[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)[C@@H]1C2
InChIInChI=1S/C21H31N3O3S2/c1-21(2)14-4-3-13(16(21)9-14)10-22-11-15-5-6-18(25)24(15)7-8-28-20-23-17(12-29-20)19(26)27/h12-16,22H,3-11H2,1-2H3,(H,26,27)/t13-,14-,15+,16-/m0/s1
InChIKeyYPBIGZQGUFAFIZ-JONQDZQNSA-N
XLogP3.59
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 59752095) is 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC1(C)[C@H]2CC[C@@H](CNC[C@H]3CCC(=O)N3CCSc3nc(C(=O)O)cs3)[C@@H]1C2.
What is the InChIKey of 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YPBIGZQGUFAFIZ-JONQDZQNSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-21(2)14-4-3-13(16(21)9-14)10-22-11-15-5-6-18(25)24(15)7-8-28-20-23-17(12-29-20)19(26)27/h12-16,22H,3-11H2,1-2H3,(H,26,27)/t13-,14-,15+,16-/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 437.63 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59752095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).