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

C24H36N4O6 — CID 155510922

IUPAC(3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C24H36N4O6/c1-6-9-20(30)26-17-10-11-21(33-5)28-23(17)27-18-12-15(24(31)32)13-19(22(18)25-14(4)29)34-16(7-2)8-3/h10-11,13,16,18-19,22H,6-9,12H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t18-,19+,22+/m0/s1
InChIKeyLFUBAQGODYBIAJ-NNMXDRDESA-N
MW476.57 g/mol
LogP3.10
Rot. Bonds12

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

(3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155510922) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155510922
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C24H36N4O6/c1-6-9-20(30)26-17-10-11-21(33-5)28-23(17)27-18-12-15(24(31)32)13-19(22(18)25-14(4)29)34-16(7-2)8-3/h10-11,13,16,18-19,22H,6-9,12H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t18-,19+,22+/m0/s1
InChIKeyLFUBAQGODYBIAJ-NNMXDRDESA-N
XLogP3.10
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.10
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-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155510922) is (3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-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-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is LFUBAQGODYBIAJ-NNMXDRDESA-N. The full InChI is InChI=1S/C24H36N4O6/c1-6-9-20(30)26-17-10-11-21(33-5)28-23(17)27-18-12-15(24(31)32)13-19(22(18)25-14(4)29)34-16(7-2)8-3/h10-11,13,16,18-19,22H,6-9,12H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t18-,19+,22+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[3-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 3.10, 12 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-(butanoylamino)-6-methoxy-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155510922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).