N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide

C23H37ClN2O4 — CID 57221783

IUPACN-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H](CC=CCCCC(=O)CCl)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H37ClN2O4/c1-2-3-6-11-22(28)26-16-23(29)25-15-19-18(20-12-13-21(19)30-20)10-8-5-4-7-9-17(27)14-24/h5,8,18-21H,2-4,6-7,9-16H2,1H3,(H,25,29)(H,26,28)/t18-,19+,20-,21+/m0/s1
InChIKeyZYMNZFVKHRKPOW-JSXRDJHFSA-N
MW441.01 g/mol
LogP3.52
Rot. Bonds15

About N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide

N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide (PubChem CID 57221783) has the molecular formula C23H37ClN2O4 and a molecular weight of 441.01 g/mol. Its IUPAC name is N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
PubChem CID57221783
Molecular FormulaC23H37ClN2O4
Molecular Weight441.01 g/mol
Exact Mass440.24
IUPAC NameN-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H](CC=CCCCC(=O)CCl)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H37ClN2O4/c1-2-3-6-11-22(28)26-16-23(29)25-15-19-18(20-12-13-21(19)30-20)10-8-5-4-7-9-17(27)14-24/h5,8,18-21H,2-4,6-7,9-16H2,1H3,(H,25,29)(H,26,28)/t18-,19+,20-,21+/m0/s1
InChIKeyZYMNZFVKHRKPOW-JSXRDJHFSA-N
XLogP3.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.01
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
CID 70433581
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426947
N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
CID 88655187
7-[(1R,2R,3S,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylhept-5-enamide
CID 54159329
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
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834044
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide?
The IUPAC name of N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide (CID 57221783) is N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide?
The canonical SMILES for N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide is CCCCCC(=O)NCC(=O)NC[C@@H]1[C@H](CC=CCCCC(=O)CCl)[C@@H]2CC[C@H]1O2.
What is the InChIKey of N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide?
The InChIKey is ZYMNZFVKHRKPOW-JSXRDJHFSA-N. The full InChI is InChI=1S/C23H37ClN2O4/c1-2-3-6-11-22(28)26-16-23(29)25-15-19-18(20-12-13-21(19)30-20)10-8-5-4-7-9-17(27)14-24/h5,8,18-21H,2-4,6-7,9-16H2,1H3,(H,25,29)(H,26,28)/t18-,19+,20-,21+/m0/s1.
What are the key properties of N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide?
N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide has a molecular weight of 441.01 g/mol, XLogP of 3.52, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 57221783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).