(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide

C33H38ClIN6O9S2 — CID 89043025

IUPAC(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3I)N(C(=O)[C@@H](Nc3ccc(S(N)(=O)=O)cc3)C(C)C)C2)c2cc(Cl)ccc12
InChIInChI=1S/C33H38ClIN6O9S2/c1-17(2)28(38-19-5-7-21(8-6-19)51(36,45)46)31(43)41-16-20(50-30-24-12-18(34)4-11-23(24)26(49-3)15-37-30)13-25(41)29(42)39-33(14-27(33)35)32(44)40-52(47,48)22-9-10-22/h4-8,11-12,15,17,20,22,25,27-28,38H,9-10,13-14,16H2,1-3H3,(H,39,42)(H,40,44)(H2,36,45,46)/t20-,25+,27-,28+,33-/m1/s1
InChIKeyNDZBMIOIVSRGAN-DRHROUGTSA-N
MW889.19 g/mol
LogP2.70
Rot. Bonds13

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 89043025) has the molecular formula C33H38ClIN6O9S2 and a molecular weight of 889.19 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
PubChem CID89043025
Molecular FormulaC33H38ClIN6O9S2
Molecular Weight889.19 g/mol
Exact Mass888.09
IUPAC Name(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3I)N(C(=O)[C@@H](Nc3ccc(S(N)(=O)=O)cc3)C(C)C)C2)c2cc(Cl)ccc12
InChIInChI=1S/C33H38ClIN6O9S2/c1-17(2)28(38-19-5-7-21(8-6-19)51(36,45)46)31(43)41-16-20(50-30-24-12-18(34)4-11-23(24)26(49-3)15-37-30)13-25(41)29(42)39-33(14-27(33)35)32(44)40-52(47,48)22-9-10-22/h4-8,11-12,15,17,20,22,25,27-28,38H,9-10,13-14,16H2,1-3H3,(H,39,42)(H,40,44)(H2,36,45,46)/t20-,25+,27-,28+,33-/m1/s1
InChIKeyNDZBMIOIVSRGAN-DRHROUGTSA-N
XLogP2.70
TPSA216.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.19
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide (CID 89043025) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide is COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3I)N(C(=O)[C@@H](Nc3ccc(S(N)(=O)=O)cc3)C(C)C)C2)c2cc(Cl)ccc12.
What is the InChIKey of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is NDZBMIOIVSRGAN-DRHROUGTSA-N. The full InChI is InChI=1S/C33H38ClIN6O9S2/c1-17(2)28(38-19-5-7-21(8-6-19)51(36,45)46)31(43)41-16-20(50-30-24-12-18(34)4-11-23(24)26(49-3)15-37-30)13-25(41)29(42)39-33(14-27(33)35)32(44)40-52(47,48)22-9-10-22/h4-8,11-12,15,17,20,22,25,27-28,38H,9-10,13-14,16H2,1-3H3,(H,39,42)(H,40,44)(H2,36,45,46)/t20-,25+,27-,28+,33-/m1/s1.
What are the key properties of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 889.19 g/mol, XLogP of 2.70, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89043025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).