(2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid

C16H20ClN5O4S — CID 16657882

IUPAC(2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIInChI=1S/C16H20ClN5O4S/c1-16(2,3)12(14(23)24)22-27(25,26)8-4-5-9-10(6-8)13(21-15(18)19)20-7-11(9)17/h4-7,12,22H,1-3H3,(H,23,24)(H4,18,19,20,21)/t12-/m0/s1
InChIKeyORKRWULAVSUPRP-LBPRGKRZSA-N
MW413.89 g/mol
LogP1.57
Rot. Bonds5

About (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid

(2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 16657882) has the molecular formula C16H20ClN5O4S and a molecular weight of 413.89 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID16657882
Molecular FormulaC16H20ClN5O4S
Molecular Weight413.89 g/mol
Exact Mass413.09
IUPAC Name(2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIInChI=1S/C16H20ClN5O4S/c1-16(2,3)12(14(23)24)22-27(25,26)8-4-5-9-10(6-8)13(21-15(18)19)20-7-11(9)17/h4-7,12,22H,1-3H3,(H,23,24)(H4,18,19,20,21)/t12-/m0/s1
InChIKeyORKRWULAVSUPRP-LBPRGKRZSA-N
XLogP1.57
TPSA160.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic 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

Substituted glycine deriv. 29
CID 9802514
Substituted glycine deriv. 28
CID 9822928
1-({4-Chloro-1-[(Diaminomethylidene)amino]isoquinolin-7-Yl}sulfonyl)-D-Proline
CID 9843775
Substituted glycine deriv. 27
CID 9930716
2-[4-Chloro-7-({1-[(4-methylpiperazin-1-yl)carbonyl]cyclopentyl}sulfamoyl)isoquinolin-1-yl]guanidine
CID 9935474
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
Cycloleucine deriv. 39
CID 9956922
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Substituted glycine deriv. 25
CID 16657950
Substituted glycine deriv. 30
CID 16658031
Substituted glycine deriv. 31
CID 16658108

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid (CID 16657882) is (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is ORKRWULAVSUPRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN5O4S/c1-16(2,3)12(14(23)24)22-27(25,26)8-4-5-9-10(6-8)13(21-15(18)19)20-7-11(9)17/h4-7,12,22H,1-3H3,(H,23,24)(H4,18,19,20,21)/t12-/m0/s1.
What are the key properties of (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 413.89 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 16657882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).