2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid

C18H20N4O4S — CID 138857333

IUPAC2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C18H20N4O4S/c1-9(19)2-3-12-15-10(18(4-5-18)21-16(15)24)6-14(23)22(12)7-13-20-11(8-27-13)17(25)26/h6,8-9H,2-5,7,19H2,1H3,(H,21,24)(H,25,26)/t9-/m0/s1
InChIKeyPIAVWQSAYZDSCE-VIFPVBQESA-N
MW388.45 g/mol
LogP1.06
Rot. Bonds6

About 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138857333) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138857333
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C18H20N4O4S/c1-9(19)2-3-12-15-10(18(4-5-18)21-16(15)24)6-14(23)22(12)7-13-20-11(8-27-13)17(25)26/h6,8-9H,2-5,7,19H2,1H3,(H,21,24)(H,25,26)/t9-/m0/s1
InChIKeyPIAVWQSAYZDSCE-VIFPVBQESA-N
XLogP1.06
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

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2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 137452545
2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452548
2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid
CID 162529950
2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 158198587
(2R)-2-[[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carbonyl]amino]-3-sulfanylpropanoic acid
CID 158401846
2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 158500136

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 138857333) is 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid is C[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O.
What is the InChIKey of 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PIAVWQSAYZDSCE-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-9(19)2-3-12-15-10(18(4-5-18)21-16(15)24)6-14(23)22(12)7-13-20-11(8-27-13)17(25)26/h6,8-9H,2-5,7,19H2,1H3,(H,21,24)(H,25,26)/t9-/m0/s1.
What are the key properties of 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138857333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).