7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H32N2O4 — CID 54531769

IUPAC7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC(NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2)C(=O)Nc1ccccc1
InChIInChI=1S/C23H32N2O4/c1-16(23(28)25-17-9-5-4-6-10-17)24-15-19-18(20-13-14-21(19)29-20)11-7-2-3-8-12-22(26)27/h2,4-7,9-10,16,18-21,24H,3,8,11-15H2,1H3,(H,25,28)(H,26,27)/t16?,18-,19+,20-,21+/m1/s1
InChIKeyYXBAMIXQKQIXTN-QQFYDIPVSA-N
MW400.52 g/mol
LogP3.60
Rot. Bonds11

About 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54531769) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54531769
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC(NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2)C(=O)Nc1ccccc1
InChIInChI=1S/C23H32N2O4/c1-16(23(28)25-17-9-5-4-6-10-17)24-15-19-18(20-13-14-21(19)29-20)11-7-2-3-8-12-22(26)27/h2,4-7,9-10,16,18-21,24H,3,8,11-15H2,1H3,(H,25,28)(H,26,27)/t16?,18-,19+,20-,21+/m1/s1
InChIKeyYXBAMIXQKQIXTN-QQFYDIPVSA-N
XLogP3.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
(Z)-7-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
CID 72594978
(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70487268
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54531769) is 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CC(NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2)C(=O)Nc1ccccc1.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is YXBAMIXQKQIXTN-QQFYDIPVSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-16(23(28)25-17-9-5-4-6-10-17)24-15-19-18(20-13-14-21(19)29-20)11-7-2-3-8-12-22(26)27/h2,4-7,9-10,16,18-21,24H,3,8,11-15H2,1H3,(H,25,28)(H,26,27)/t16?,18-,19+,20-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 400.52 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54531769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).