(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide

C29H34N6O5S — CID 58789056

About (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide (PubChem CID 58789056) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
• PubChem CID: 58789056
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
• SMILES: CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C
• InChI: InChI=1S/C29H34N6O5S/c1-4-39-26-16-21(8-11-25(26)40-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(36)33-17-19-6-5-7-23(14-19)35-41(31,37)38/h5-16,18,27,34-35H,4,17H2,1-3H3,(H2,30,32)(H,33,36)(H2,31,37,38)/t27-/m1/s1
• InChIKey: VHOFWOMEJCOQHS-HHHXNRCGSA-N
• XLogP: 4.09
• TPSA: 170.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide?

The IUPAC name of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide (CID 58789056) is (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide?

The canonical SMILES for (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide is CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C.

What is the InChIKey of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide?

The InChIKey is VHOFWOMEJCOQHS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-4-39-26-16-21(8-11-25(26)40-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(36)33-17-19-6-5-7-23(14-19)35-41(31,37)38/h5-16,18,27,34-35H,4,17H2,1-3H3,(H2,30,32)(H,33,36)(H2,31,37,38)/t27-/m1/s1.

What are the key properties of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide?

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide has a molecular weight of 578.70 g/mol, XLogP of 4.09, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 58789056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).