(3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C22H32N4O6 — CID 155561486

IUPAC(3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2nc(OC)ccc2NC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C22H32N4O6/c1-6-15(7-2)32-18-11-14(22(29)30)10-17(20(18)24-13(4)28)25-21-16(23-12(3)27)8-9-19(26-21)31-5/h8-9,11,15,17-18,20H,6-7,10H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t17-,18+,20+/m0/s1
InChIKeyDEXSMLRUTPJYPD-NLWGTHIKSA-N
MW448.52 g/mol
LogP2.32
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155561486) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155561486
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name(3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2nc(OC)ccc2NC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C22H32N4O6/c1-6-15(7-2)32-18-11-14(22(29)30)10-17(20(18)24-13(4)28)25-21-16(23-12(3)27)8-9-19(26-21)31-5/h8-9,11,15,17-18,20H,6-7,10H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t17-,18+,20+/m0/s1
InChIKeyDEXSMLRUTPJYPD-NLWGTHIKSA-N
XLogP2.32
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155561486) is (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2nc(OC)ccc2NC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is DEXSMLRUTPJYPD-NLWGTHIKSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-6-15(7-2)32-18-11-14(22(29)30)10-17(20(18)24-13(4)28)25-21-16(23-12(3)27)8-9-19(26-21)31-5/h8-9,11,15,17-18,20H,6-7,10H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t17-,18+,20+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[(3-acetamido-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).