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

C20H30N4O5 — CID 155553491

IUPAC(3R,4R,5S)-4-acetamido-5-[(3-amino-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)ccc2N)[C@H]1NC(C)=O
InChIInChI=1S/C20H30N4O5/c1-5-13(6-2)29-16-10-12(20(26)27)9-15(18(16)22-11(3)25)23-19-14(21)7-8-17(24-19)28-4/h7-8,10,13,15-16,18H,5-6,9,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+,18+/m0/s1
InChIKeyCWFRNCQZCMUKGT-LZLYRXPVSA-N
MW406.48 g/mol
LogP1.95
Rot. Bonds9

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

(3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155553491) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155553491
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(3R,4R,5S)-4-acetamido-5-[(3-amino-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)ccc2N)[C@H]1NC(C)=O
InChIInChI=1S/C20H30N4O5/c1-5-13(6-2)29-16-10-12(20(26)27)9-15(18(16)22-11(3)25)23-19-14(21)7-8-17(24-19)28-4/h7-8,10,13,15-16,18H,5-6,9,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+,18+/m0/s1
InChIKeyCWFRNCQZCMUKGT-LZLYRXPVSA-N
XLogP1.95
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.95
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-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155553491) is (3R,4R,5S)-4-acetamido-5-[(3-amino-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-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[(3-amino-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)ccc2N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is CWFRNCQZCMUKGT-LZLYRXPVSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-5-13(6-2)29-16-10-12(20(26)27)9-15(18(16)22-11(3)25)23-19-14(21)7-8-17(24-19)28-4/h7-8,10,13,15-16,18H,5-6,9,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+,18+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 1.95, 9 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-amino-6-methoxy-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155553491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).