(3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C31H34N2O6 — CID 155453845

IUPAC(3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc4c3oc3ccccc34)o2)[C@H]1NC(C)=O
InChIInChI=1S/C31H34N2O6/c1-4-20(5-2)37-28-16-19(31(35)36)15-25(29(28)33-18(3)34)32-17-21-13-14-27(38-21)24-11-8-10-23-22-9-6-7-12-26(22)39-30(23)24/h6-14,16,20,25,28-29,32H,4-5,15,17H2,1-3H3,(H,33,34)(H,35,36)/t25-,28+,29+/m0/s1
InChIKeyMNNICEBMWXMZCE-RFYMFKDESA-N
MW530.62 g/mol
LogP5.80
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155453845) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155453845
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc4c3oc3ccccc34)o2)[C@H]1NC(C)=O
InChIInChI=1S/C31H34N2O6/c1-4-20(5-2)37-28-16-19(31(35)36)15-25(29(28)33-18(3)34)32-17-21-13-14-27(38-21)24-11-8-10-23-22-9-6-7-12-26(22)39-30(23)24/h6-14,16,20,25,28-29,32H,4-5,15,17H2,1-3H3,(H,33,34)(H,35,36)/t25-,28+,29+/m0/s1
InChIKeyMNNICEBMWXMZCE-RFYMFKDESA-N
XLogP5.80
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155453845) is (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc4c3oc3ccccc34)o2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is MNNICEBMWXMZCE-RFYMFKDESA-N. The full InChI is InChI=1S/C31H34N2O6/c1-4-20(5-2)37-28-16-19(31(35)36)15-25(29(28)33-18(3)34)32-17-21-13-14-27(38-21)24-11-8-10-23-22-9-6-7-12-26(22)39-30(23)24/h6-14,16,20,25,28-29,32H,4-5,15,17H2,1-3H3,(H,33,34)(H,35,36)/t25-,28+,29+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[(5-dibenzofuran-4-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).