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

C26H32N4O5 — CID 155511015

IUPAC(3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ccc(NC(=O)c3ccccc3)cn2)[C@H]1NC(C)=O
InChIInChI=1S/C26H32N4O5/c1-4-20(5-2)35-22-14-18(26(33)34)13-21(24(22)28-16(3)31)30-23-12-11-19(15-27-23)29-25(32)17-9-7-6-8-10-17/h6-12,14-15,20-22,24H,4-5,13H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m0/s1
InChIKeyHITONTFEZOUGPD-WMTXJRDZSA-N
MW480.57 g/mol
LogP3.61
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155511015) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155511015
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ccc(NC(=O)c3ccccc3)cn2)[C@H]1NC(C)=O
InChIInChI=1S/C26H32N4O5/c1-4-20(5-2)35-22-14-18(26(33)34)13-21(24(22)28-16(3)31)30-23-12-11-19(15-27-23)29-25(32)17-9-7-6-8-10-17/h6-12,14-15,20-22,24H,4-5,13H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m0/s1
InChIKeyHITONTFEZOUGPD-WMTXJRDZSA-N
XLogP3.61
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155511015) is (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ccc(NC(=O)c3ccccc3)cn2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is HITONTFEZOUGPD-WMTXJRDZSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-4-20(5-2)35-22-14-18(26(33)34)13-21(24(22)28-16(3)31)30-23-12-11-19(15-27-23)29-25(32)17-9-7-6-8-10-17/h6-12,14-15,20-22,24H,4-5,13H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 480.57 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[(5-benzamido-2-pyridinyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155511015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).