2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid

C31H44N6O7 — CID 142307310

IUPAC2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid
SMILES[H]/N=C(\CC(C)C)C(=O)N1CCC[C@@H]1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)O)no1
InChIInChI=1S/C31H44N6O7/c1-21(2)18-23(32)30(40)37-17-11-13-24(37)29-35-26(36-44-29)19-34-27(38)15-7-5-3-4-6-10-16-33-28(39)20-43-25-14-9-8-12-22(25)31(41)42/h8-9,12,14,21,24,32H,3-7,10-11,13,15-20H2,1-2H3,(H,33,39)(H,34,38)(H,41,42)/b32-23+/t24-/m1/s1
InChIKeyRNWBLTACDBUNEU-MWLMNVJYSA-N
MW612.73 g/mol
LogP4.04
Rot. Bonds19

About 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid

2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 142307310) has the molecular formula C31H44N6O7 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid
PubChem CID142307310
Molecular FormulaC31H44N6O7
Molecular Weight612.73 g/mol
Exact Mass612.33
IUPAC Name2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid
SMILES[H]/N=C(\CC(C)C)C(=O)N1CCC[C@@H]1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)O)no1
InChIInChI=1S/C31H44N6O7/c1-21(2)18-23(32)30(40)37-17-11-13-24(37)29-35-26(36-44-29)19-34-27(38)15-7-5-3-4-6-10-16-33-28(39)20-43-25-14-9-8-12-22(25)31(41)42/h8-9,12,14,21,24,32H,3-7,10-11,13,15-20H2,1-2H3,(H,33,39)(H,34,38)(H,41,42)/b32-23+/t24-/m1/s1
InChIKeyRNWBLTACDBUNEU-MWLMNVJYSA-N
XLogP4.04
TPSA187.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

prop-2-enyl 2-[3-[[9-[[2-(2-methoxycarbonylphenoxy)acetyl]amino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 134353595
prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 134353532
2-[5-[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-propylacetamide
CID 126816204
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251
2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 43214287
[2-(difluoromethoxy)phenyl]-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 120865046
1-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 120868817
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305
(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide
CID 129286703
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90564159
2-[3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 91920794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid (CID 142307310) is 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid is [H]/N=C(\CC(C)C)C(=O)N1CCC[C@@H]1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)O)no1.
What is the InChIKey of 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid?
The InChIKey is RNWBLTACDBUNEU-MWLMNVJYSA-N. The full InChI is InChI=1S/C31H44N6O7/c1-21(2)18-23(32)30(40)37-17-11-13-24(37)29-35-26(36-44-29)19-34-27(38)15-7-5-3-4-6-10-16-33-28(39)20-43-25-14-9-8-12-22(25)31(41)42/h8-9,12,14,21,24,32H,3-7,10-11,13,15-20H2,1-2H3,(H,33,39)(H,34,38)(H,41,42)/b32-23+/t24-/m1/s1.
What are the key properties of 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid?
2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 612.73 g/mol, XLogP of 4.04, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[9-[[5-[(2R)-1-(2-imino-4-methylpentanoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]methylamino]-9-oxononyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 142307310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).