2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid

C36H52N6O7S — CID 121232601

IUPAC2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
InChIKeyCYECZFOLZAKWQB-UKILVPOCSA-N
MW712.91 g/mol
LogP4.28
Rot. Bonds23

About 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121232601) has the molecular formula C36H52N6O7S and a molecular weight of 712.91 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID121232601
Molecular FormulaC36H52N6O7S
Molecular Weight712.91 g/mol
Exact Mass712.36
IUPAC Name2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
InChIKeyCYECZFOLZAKWQB-UKILVPOCSA-N
XLogP4.28
TPSA202.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.91
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 121232601) is 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O.
What is the InChIKey of 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CYECZFOLZAKWQB-UKILVPOCSA-N. The full InChI is InChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1.
What are the key properties of 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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 712.91 g/mol, XLogP of 4.28, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-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 121232601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).