N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C31H35F3N6O7 — CID 68652357

IUPACN-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C29H34N6O5.C2HF3O2/c1-5-39-25-16-21(10-15-24(25)40-17(2)3)26(33-23-11-6-19(7-12-23)27(30)31)29(38)35-34-28(37)20-8-13-22(14-9-20)32-18(4)36;3-2(4,5)1(6)7/h6-17,26,33H,5H2,1-4H3,(H3,30,31)(H,32,36)(H,34,37)(H,35,38);(H,6,7)
InChIKeyWIAKTYDAXITBHK-UHFFFAOYSA-N
MW660.65 g/mol
LogP4.36
Rot. Bonds11

About N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68652357) has the molecular formula C31H35F3N6O7 and a molecular weight of 660.65 g/mol. Its IUPAC name is N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID68652357
Molecular FormulaC31H35F3N6O7
Molecular Weight660.65 g/mol
Exact Mass660.25
IUPAC NameN-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C29H34N6O5.C2HF3O2/c1-5-39-25-16-21(10-15-24(25)40-17(2)3)26(33-23-11-6-19(7-12-23)27(30)31)29(38)35-34-28(37)20-8-13-22(14-9-20)32-18(4)36;3-2(4,5)1(6)7/h6-17,26,33H,5H2,1-4H3,(H3,30,31)(H,32,36)(H,34,37)(H,35,38);(H,6,7)
InChIKeyWIAKTYDAXITBHK-UHFFFAOYSA-N
XLogP4.36
TPSA204.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.65
LogP ≤ 54.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 68652357) is N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WIAKTYDAXITBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5.C2HF3O2/c1-5-39-25-16-21(10-15-24(25)40-17(2)3)26(33-23-11-6-19(7-12-23)27(30)31)29(38)35-34-28(37)20-8-13-22(14-9-20)32-18(4)36;3-2(4,5)1(6)7/h6-17,26,33H,5H2,1-4H3,(H3,30,31)(H,32,36)(H,34,37)(H,35,38);(H,6,7).
What are the key properties of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 660.65 g/mol, XLogP of 4.36, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).