[(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate

C22H37N3O6 — CID 54173627

IUPAC[(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate
SMILESCCCCNC(=O)CNC(=O)OC[C@H]1[C@@H](CC=CCCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H37N3O6/c1-3-4-13-23-20(26)14-24-22(28)30-15-17-16(18-11-12-19(17)31-18)9-7-5-6-8-10-21(27)25(2)29/h5,7,16-19,29H,3-4,6,8-15H2,1-2H3,(H,23,26)(H,24,28)/t16-,17+,18-,19+/m1/s1
InChIKeyOWSLHSFBVXQMKT-HCXYKTFWSA-N
MW439.55 g/mol
LogP2.39
Rot. Bonds13

About [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate

[(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate (PubChem CID 54173627) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate
PubChem CID54173627
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Name[(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate
SMILESCCCCNC(=O)CNC(=O)OC[C@H]1[C@@H](CC=CCCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H37N3O6/c1-3-4-13-23-20(26)14-24-22(28)30-15-17-16(18-11-12-19(17)31-18)9-7-5-6-8-10-21(27)25(2)29/h5,7,16-19,29H,3-4,6,8-15H2,1-2H3,(H,23,26)(H,24,28)/t16-,17+,18-,19+/m1/s1
InChIKeyOWSLHSFBVXQMKT-HCXYKTFWSA-N
XLogP2.39
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate with MolForge

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Related Compounds

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
(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
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)-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
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
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
(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,4S)-3-[4-(butylcarbamothioyloxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88703109
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate?
The IUPAC name of [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate (CID 54173627) is [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate?
The canonical SMILES for [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate is CCCCNC(=O)CNC(=O)OC[C@H]1[C@@H](CC=CCCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate?
The InChIKey is OWSLHSFBVXQMKT-HCXYKTFWSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-3-4-13-23-20(26)14-24-22(28)30-15-17-16(18-11-12-19(17)31-18)9-7-5-6-8-10-21(27)25(2)29/h5,7,16-19,29H,3-4,6,8-15H2,1-2H3,(H,23,26)(H,24,28)/t16-,17+,18-,19+/m1/s1.
What are the key properties of [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate?
[(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate has a molecular weight of 439.55 g/mol, XLogP of 2.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-3-[7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl N-[2-(butylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 54173627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).