6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C17H29N3O6S — CID 22570647

IUPAC6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)NC1CC(C(=O)O)N(CC2CCC3CNC(C(=O)O)CC3C2)C1
InChIInChI=1S/C17H29N3O6S/c1-27(25,26)19-13-6-15(17(23)24)20(9-13)8-10-2-3-11-7-18-14(16(21)22)5-12(11)4-10/h10-15,18-19H,2-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyBEJQEFFQVUCAAG-UHFFFAOYSA-N
MW403.50 g/mol
LogP-0.46
Rot. Bonds6

About 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 22570647) has the molecular formula C17H29N3O6S and a molecular weight of 403.50 g/mol. Its IUPAC name is 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID22570647
Molecular FormulaC17H29N3O6S
Molecular Weight403.50 g/mol
Exact Mass403.18
IUPAC Name6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)NC1CC(C(=O)O)N(CC2CCC3CNC(C(=O)O)CC3C2)C1
InChIInChI=1S/C17H29N3O6S/c1-27(25,26)19-13-6-15(17(23)24)20(9-13)8-10-2-3-11-7-18-14(16(21)22)5-12(11)4-10/h10-15,18-19H,2-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyBEJQEFFQVUCAAG-UHFFFAOYSA-N
XLogP-0.46
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 22570647) is 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CS(=O)(=O)NC1CC(C(=O)O)N(CC2CCC3CNC(C(=O)O)CC3C2)C1.
What is the InChIKey of 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is BEJQEFFQVUCAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6S/c1-27(25,26)19-13-6-15(17(23)24)20(9-13)8-10-2-3-11-7-18-14(16(21)22)5-12(11)4-10/h10-15,18-19H,2-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of -0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).