(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

C32H35N5O8S — CID 10416805

IUPAC(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc3cnccc23)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C32H35N5O8S/c1-2-3-4-5-11-25(36-19-29(34-20-36)35-30(38)24-10-6-7-13-28(24)46(42,43)44)31(39)37-18-22(16-26(37)32(40)41)45-27-12-8-9-21-17-33-15-14-23(21)27/h6-10,12-15,17,19-20,22,25-26H,2-5,11,16,18H2,1H3,(H,35,38)(H,40,41)(H,42,43,44)/t22-,25+,26-/m0/s1
InChIKeyKTFHKIUBHUTLLU-DFCKQENNSA-N
MW649.73 g/mol
LogP4.57
Rot. Bonds13

About (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10416805) has the molecular formula C32H35N5O8S and a molecular weight of 649.73 g/mol. Its IUPAC name is (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10416805
Molecular FormulaC32H35N5O8S
Molecular Weight649.73 g/mol
Exact Mass649.22
IUPAC Name(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc3cnccc23)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C32H35N5O8S/c1-2-3-4-5-11-25(36-19-29(34-20-36)35-30(38)24-10-6-7-13-28(24)46(42,43)44)31(39)37-18-22(16-26(37)32(40)41)45-27-12-8-9-21-17-33-15-14-23(21)27/h6-10,12-15,17,19-20,22,25-26H,2-5,11,16,18H2,1H3,(H,35,38)(H,40,41)(H,42,43,44)/t22-,25+,26-/m0/s1
InChIKeyKTFHKIUBHUTLLU-DFCKQENNSA-N
XLogP4.57
TPSA181.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-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

Related Compounds

(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10032278
(2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10078186
2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 10417763
2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 15222318
(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
CID 67880533
2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
CID 23373471
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate
CID 10003846
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
1-[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-isoquinolin-5-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 20979166
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 10416805) is (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc3cnccc23)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1.
What is the InChIKey of (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KTFHKIUBHUTLLU-DFCKQENNSA-N. The full InChI is InChI=1S/C32H35N5O8S/c1-2-3-4-5-11-25(36-19-29(34-20-36)35-30(38)24-10-6-7-13-28(24)46(42,43)44)31(39)37-18-22(16-26(37)32(40)41)45-27-12-8-9-21-17-33-15-14-23(21)27/h6-10,12-15,17,19-20,22,25-26H,2-5,11,16,18H2,1H3,(H,35,38)(H,40,41)(H,42,43,44)/t22-,25+,26-/m0/s1.
What are the key properties of (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 649.73 g/mol, XLogP of 4.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10416805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).