(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C19H31F3N4O6 — CID 90671618

IUPAC(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O4.C2HF3O2/c1-5-12(6-2)25-14-9-11(16(23)24)8-13(15(14)20-10(4)22)21-17(18)19-7-3;3-2(4,5)1(6)7/h9,12-15H,5-8H2,1-4H3,(H,20,22)(H,23,24)(H3,18,19,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyAYWFNXJBNWBDTA-ONAKXNSWSA-N
MW468.47 g/mol
LogP1.41
Rot. Bonds8

About (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid

(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90671618) has the molecular formula C19H31F3N4O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID90671618
Molecular FormulaC19H31F3N4O6
Molecular Weight468.47 g/mol
Exact Mass468.22
IUPAC Name(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O4.C2HF3O2/c1-5-12(6-2)25-14-9-11(16(23)24)8-13(15(14)20-10(4)22)21-17(18)19-7-3;3-2(4,5)1(6)7/h9,12-15H,5-8H2,1-4H3,(H,20,22)(H,23,24)(H3,18,19,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyAYWFNXJBNWBDTA-ONAKXNSWSA-N
XLogP1.41
TPSA163.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90671618) is (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AYWFNXJBNWBDTA-ONAKXNSWSA-N. The full InChI is InChI=1S/C17H30N4O4.C2HF3O2/c1-5-12(6-2)25-14-9-11(16(23)24)8-13(15(14)20-10(4)22)21-17(18)19-7-3;3-2(4,5)1(6)7/h9,12-15H,5-8H2,1-4H3,(H,20,22)(H,23,24)(H3,18,19,21);(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 468.47 g/mol, XLogP of 1.41, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90671618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).