N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide

C25H35N3O5 — CID 57136850

IUPACN-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide
SMILESO=C(CO)CCCC=CC[C@@H]1[C@H](CCNC(=O)CNC(=O)Nc2ccccc2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C25H35N3O5/c29-17-19(30)10-6-1-2-7-11-20-21(23-13-12-22(20)33-23)14-15-26-24(31)16-27-25(32)28-18-8-4-3-5-9-18/h2-5,7-9,20-23,29H,1,6,10-17H2,(H,26,31)(H2,27,28,32)/t20-,21+,22+,23+/m1/s1
InChIKeyOWEWVOSKEOQARV-LDVJMBRRSA-N
MW457.57 g/mol
LogP2.79
Rot. Bonds13

About N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide

N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide (PubChem CID 57136850) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide.

Molecular Properties

Compound NameN-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide
PubChem CID57136850
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC NameN-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide
SMILESO=C(CO)CCCC=CC[C@@H]1[C@H](CCNC(=O)CNC(=O)Nc2ccccc2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C25H35N3O5/c29-17-19(30)10-6-1-2-7-11-20-21(23-13-12-22(20)33-23)14-15-26-24(31)16-27-25(32)28-18-8-4-3-5-9-18/h2-5,7-9,20-23,29H,1,6,10-17H2,(H,26,31)(H2,27,28,32)/t20-,21+,22+,23+/m1/s1
InChIKeyOWEWVOSKEOQARV-LDVJMBRRSA-N
XLogP2.79
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
(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
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
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-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
7-[(1R,2R,3S,4S)-3-[2-[[2-(ethylamino)-2-oxoacetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54227821
(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
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
(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,3R,4S)-3-[2-(benzenesulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509773
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide?
The IUPAC name of N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide (CID 57136850) is N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide.
What is the SMILES notation for N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide?
The canonical SMILES for N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide is O=C(CO)CCCC=CC[C@@H]1[C@H](CCNC(=O)CNC(=O)Nc2ccccc2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide?
The InChIKey is OWEWVOSKEOQARV-LDVJMBRRSA-N. The full InChI is InChI=1S/C25H35N3O5/c29-17-19(30)10-6-1-2-7-11-20-21(23-13-12-22(20)33-23)14-15-26-24(31)16-27-25(32)28-18-8-4-3-5-9-18/h2-5,7-9,20-23,29H,1,6,10-17H2,(H,26,31)(H2,27,28,32)/t20-,21+,22+,23+/m1/s1.
What are the key properties of N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide?
N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide has a molecular weight of 457.57 g/mol, XLogP of 2.79, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,3R,4S)-3-(8-hydroxy-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]-2-(phenylcarbamoylamino)acetamide is sourced from PubChem (CID 57136850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).